1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate

C36H29F15O — CID 167511918

IUPAC1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate
SMILESC=CCc1c(F)c(F)c(F)c(F)c1F.C=Cc1c(C)c(F)c(F)c(F)c1C=C.CCc1c(F)c(F)c(C)c(F)c1F.Cc1cc(F)c(F)c(F)c1.O
InChIInChI=1S/C11H9F3.C9H5F5.C9H8F4.C7H5F3.H2O/c1-4-7-6(3)9(12)11(14)10(13)8(7)5-2;1-2-3-4-5(10)7(12)9(14)8(13)6(4)11;1-3-5-8(12)6(10)4(2)7(11)9(5)13;1-4-2-5(8)7(10)6(9)3-4;/h4-5H,1-2H2,3H3;2H,1,3H2;3H2,1-2H3;2-3H,1H3;1H2
InChIKeyLSVWTAVBCINKFD-UHFFFAOYSA-N
MW762.60 g/mol
LogP11.51
Rot. Bonds5

About 1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate

1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate (PubChem CID 167511918) has the molecular formula C36H29F15O and a molecular weight of 762.60 g/mol. Its IUPAC name is 1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate.

Molecular Properties

Compound Name1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate
PubChem CID167511918
Molecular FormulaC36H29F15O
Molecular Weight762.60 g/mol
Exact Mass762.20
IUPAC Name1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate
SMILESC=CCc1c(F)c(F)c(F)c(F)c1F.C=Cc1c(C)c(F)c(F)c(F)c1C=C.CCc1c(F)c(F)c(C)c(F)c1F.Cc1cc(F)c(F)c(F)c1.O
InChIInChI=1S/C11H9F3.C9H5F5.C9H8F4.C7H5F3.H2O/c1-4-7-6(3)9(12)11(14)10(13)8(7)5-2;1-2-3-4-5(10)7(12)9(14)8(13)6(4)11;1-3-5-8(12)6(10)4(2)7(11)9(5)13;1-4-2-5(8)7(10)6(9)3-4;/h4-5H,1-2H2,3H3;2H,1,3H2;3H2,1-2H3;2-3H,1H3;1H2
InChIKeyLSVWTAVBCINKFD-UHFFFAOYSA-N
XLogP11.51
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.60
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

Analyze 1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate with MolForge

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Related Compounds

1-ethyl-2,3,4,5,6-pentafluorobenzene;1,2,4,5-tetrafluoro-3-methylbenzene
CID 144965561
1,2,4,5-tetrafluoro-3-prop-2-enylbenzene
CID 12944006
4-ethenyl-1,2,3-trifluoro-5-methylbenzene
CID 141314724
1,2-bis(ethenyl)-3,4,5,6-tetrafluorobenzene
CID 19989308
1-ethenyl-2,3,5-trifluoro-4-methyl-6-[(E)-prop-1-enyl]benzene
CID 139403704
ethane;2-ethyl-1-fluoro-3,5-dimethylbenzene
CID 170736558
1-ethyl-2,3,4,5-tetrafluoro-6-[2,4,6-trifluoro-3-(2,3,6-trifluoro-4,5-dimethylphenyl)phenyl]benzene
CID 170287303
1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,4,5-trimethylbenzene
CID 153368730
(2,3,4,5-tetrafluoro-6-prop-2-enylphenyl)methanol
CID 54193547
1-ethenyl-2,3,5,6-tetrafluoro-4-propylbenzene
CID 168782513
1-(2,6-difluoro-4-methylphenyl)but-3-en-1-ol
CID 130927584
ethane;1-ethenyl-2-ethyl-4-fluoro-3-methylbenzene
CID 176968104

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate?
The IUPAC name of 1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate (CID 167511918) is 1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate.
What is the SMILES notation for 1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate?
The canonical SMILES for 1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate is C=CCc1c(F)c(F)c(F)c(F)c1F.C=Cc1c(C)c(F)c(F)c(F)c1C=C.CCc1c(F)c(F)c(C)c(F)c1F.Cc1cc(F)c(F)c(F)c1.O.
What is the InChIKey of 1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate?
The InChIKey is LSVWTAVBCINKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3.C9H5F5.C9H8F4.C7H5F3.H2O/c1-4-7-6(3)9(12)11(14)10(13)8(7)5-2;1-2-3-4-5(10)7(12)9(14)8(13)6(4)11;1-3-5-8(12)6(10)4(2)7(11)9(5)13;1-4-2-5(8)7(10)6(9)3-4;/h4-5H,1-2H2,3H3;2H,1,3H2;3H2,1-2H3;2-3H,1H3;1H2.
What are the key properties of 1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate?
1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate has a molecular weight of 762.60 g/mol, XLogP of 11.51, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(ethenyl)-3,4,5-trifluoro-6-methylbenzene;1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene;1,2,3-trifluoro-5-methylbenzene;hydrate is sourced from PubChem (CID 167511918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).