ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene)

C157H195F19N4O2 — CID 161344244

IUPACethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene)
SMILESC=CC.C=CC.CC.CC.CC.CCc1c(C)c(F)c(F)c(F)c1F.CCc1c(C)c(F)cc(F)c1F.CCc1c(C)cc(F)c(F)c1F.CCc1cc(F)c(F)c(F)c1C.CCc1ccc(C)cc1.CCc1ccc(F)cc1.CCc1ccc([N+](=O)[O-])cc1.CCc1ccc2ccccc2c1.CCc1cccc(C)c1.CCc1cccc(F)c1.CCc1ccccc1.CCc1ccccc1C.CCc1ccccc1C(F)(F)F.CCc1ccccc1F.CCc1ccccn1.CCc1cccnc1.CCc1ccncc1
InChIInChI=1S/C12H12.C9H8F4.4C9H9F3.3C9H12.3C8H9F.C8H9NO2.C8H10.3C7H9N.2C3H6.3C2H6/c1-2-10-7-8-11-5-3-4-6-12(11)9-10;1-3-5-4(2)6(10)8(12)9(13)7(5)11;1-3-6-5(2)7(10)4-8(11)9(6)12;1-3-6-4-7(10)9(12)8(11)5(6)2;1-3-6-5(2)4-7(10)9(12)8(6)11;1-2-7-5-3-4-6-8(7)9(10,11)12;1-3-9-6-4-8(2)5-7-9;1-3-9-6-4-5-8(2)7-9;1-3-9-7-5-4-6-8(9)2;1-2-7-3-5-8(9)6-4-7;1-2-7-4-3-5-8(9)6-7;1-2-7-5-3-4-6-8(7)9;1-2-7-3-5-8(6-4-7)9(10)11;1-2-8-6-4-3-5-7-8;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7;2*1-3-2;3*1-2/h3-9H,2H2,1H3;3H2,1-2H3;3*4H,3H2,1-2H3;3-6H,2H2,1H3;3*4-7H,3H2,1-2H3;3*3-6H,2H2,1H3;3-6H,2H2,1H3;3-7H,2H2,1H3;3*3-6H,2H2,1H3;2*3H,1H2,2H3;3*1-2H3
InChIKeyVNBWFRRPEQCMIS-UHFFFAOYSA-N
MW2531.27 g/mol
LogP48.35
Rot. Bonds18

About ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene)

ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene) (PubChem CID 161344244) has the molecular formula C157H195F19N4O2 and a molecular weight of 2531.27 g/mol. Its IUPAC name is ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene).

Molecular Properties

Compound Nameethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene)
PubChem CID161344244
Molecular FormulaC157H195F19N4O2
Molecular Weight2531.27 g/mol
Exact Mass2529.50
IUPAC Nameethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene)
SMILESC=CC.C=CC.CC.CC.CC.CCc1c(C)c(F)c(F)c(F)c1F.CCc1c(C)c(F)cc(F)c1F.CCc1c(C)cc(F)c(F)c1F.CCc1cc(F)c(F)c(F)c1C.CCc1ccc(C)cc1.CCc1ccc(F)cc1.CCc1ccc([N+](=O)[O-])cc1.CCc1ccc2ccccc2c1.CCc1cccc(C)c1.CCc1cccc(F)c1.CCc1ccccc1.CCc1ccccc1C.CCc1ccccc1C(F)(F)F.CCc1ccccc1F.CCc1ccccn1.CCc1cccnc1.CCc1ccncc1
InChIInChI=1S/C12H12.C9H8F4.4C9H9F3.3C9H12.3C8H9F.C8H9NO2.C8H10.3C7H9N.2C3H6.3C2H6/c1-2-10-7-8-11-5-3-4-6-12(11)9-10;1-3-5-4(2)6(10)8(12)9(13)7(5)11;1-3-6-5(2)7(10)4-8(11)9(6)12;1-3-6-4-7(10)9(12)8(11)5(6)2;1-3-6-5(2)4-7(10)9(12)8(6)11;1-2-7-5-3-4-6-8(7)9(10,11)12;1-3-9-6-4-8(2)5-7-9;1-3-9-6-4-5-8(2)7-9;1-3-9-7-5-4-6-8(9)2;1-2-7-3-5-8(9)6-4-7;1-2-7-4-3-5-8(9)6-7;1-2-7-5-3-4-6-8(7)9;1-2-7-3-5-8(6-4-7)9(10)11;1-2-8-6-4-3-5-7-8;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7;2*1-3-2;3*1-2/h3-9H,2H2,1H3;3H2,1-2H3;3*4H,3H2,1-2H3;3-6H,2H2,1H3;3*4-7H,3H2,1-2H3;3*3-6H,2H2,1H3;3-6H,2H2,1H3;3-7H,2H2,1H3;3*3-6H,2H2,1H3;2*3H,1H2,2H3;3*1-2H3
InChIKeyVNBWFRRPEQCMIS-UHFFFAOYSA-N
XLogP48.35
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms182
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002531.27
LogP ≤ 548.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene)?
The IUPAC name of ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene) (CID 161344244) is ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene).
What is the SMILES notation for ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene)?
The canonical SMILES for ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene) is C=CC.C=CC.CC.CC.CC.CCc1c(C)c(F)c(F)c(F)c1F.CCc1c(C)c(F)cc(F)c1F.CCc1c(C)cc(F)c(F)c1F.CCc1cc(F)c(F)c(F)c1C.CCc1ccc(C)cc1.CCc1ccc(F)cc1.CCc1ccc([N+](=O)[O-])cc1.CCc1ccc2ccccc2c1.CCc1cccc(C)c1.CCc1cccc(F)c1.CCc1ccccc1.CCc1ccccc1C.CCc1ccccc1C(F)(F)F.CCc1ccccc1F.CCc1ccccn1.CCc1cccnc1.CCc1ccncc1.
What is the InChIKey of ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene)?
The InChIKey is VNBWFRRPEQCMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12.C9H8F4.4C9H9F3.3C9H12.3C8H9F.C8H9NO2.C8H10.3C7H9N.2C3H6.3C2H6/c1-2-10-7-8-11-5-3-4-6-12(11)9-10;1-3-5-4(2)6(10)8(12)9(13)7(5)11;1-3-6-5(2)7(10)4-8(11)9(6)12;1-3-6-4-7(10)9(12)8(11)5(6)2;1-3-6-5(2)4-7(10)9(12)8(6)11;1-2-7-5-3-4-6-8(7)9(10,11)12;1-3-9-6-4-8(2)5-7-9;1-3-9-6-4-5-8(2)7-9;1-3-9-7-5-4-6-8(9)2;1-2-7-3-5-8(9)6-4-7;1-2-7-4-3-5-8(9)6-7;1-2-7-5-3-4-6-8(7)9;1-2-7-3-5-8(6-4-7)9(10)11;1-2-8-6-4-3-5-7-8;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7;2*1-3-2;3*1-2/h3-9H,2H2,1H3;3H2,1-2H3;3*4H,3H2,1-2H3;3-6H,2H2,1H3;3*4-7H,3H2,1-2H3;3*3-6H,2H2,1H3;3-6H,2H2,1H3;3-7H,2H2,1H3;3*3-6H,2H2,1H3;2*3H,1H2,2H3;3*1-2H3.
What are the key properties of ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene)?
ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene) has a molecular weight of 2531.27 g/mol, XLogP of 48.35, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene) is sourced from PubChem (CID 161344244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).