cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene

C100H129F4N3O5 — CID 159297361

IUPACcumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene
SMILESCC(C)c1ccc(N(C)C)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1[N+](=O)[O-].COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C13H14.C11H17N.C10H11F3.C10H14O.2C10H14.C9H11F.2C9H11NO2.C9H12/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)10-5-7-11(8-6-10)12(3)4;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-5-3-4-6-9(8)10(11)12;1-8(2)9-6-4-3-5-7-9/h3-10H,1-2H3;5-9H,1-4H3;3-7H,1-2H3;4-8H,1-3H3;2*4-8H,1-3H3;3-7H,1-2H3;2*3-7H,1-2H3;3-8H,1-2H3
InChIKeyLAWYLZTUWHTDDG-UHFFFAOYSA-N
MW1529.14 g/mol
LogP30.92
Rot. Bonds14

About cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene

cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene (PubChem CID 159297361) has the molecular formula C100H129F4N3O5 and a molecular weight of 1529.14 g/mol. Its IUPAC name is cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Namecumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene
PubChem CID159297361
Molecular FormulaC100H129F4N3O5
Molecular Weight1529.14 g/mol
Exact Mass1527.99
IUPAC Namecumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene
SMILESCC(C)c1ccc(N(C)C)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1[N+](=O)[O-].COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C13H14.C11H17N.C10H11F3.C10H14O.2C10H14.C9H11F.2C9H11NO2.C9H12/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)10-5-7-11(8-6-10)12(3)4;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-5-3-4-6-9(8)10(11)12;1-8(2)9-6-4-3-5-7-9/h3-10H,1-2H3;5-9H,1-4H3;3-7H,1-2H3;4-8H,1-3H3;2*4-8H,1-3H3;3-7H,1-2H3;2*3-7H,1-2H3;3-8H,1-2H3
InChIKeyLAWYLZTUWHTDDG-UHFFFAOYSA-N
XLogP30.92
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001529.14
LogP ≤ 530.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene with MolForge

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Related Compounds

2-Methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]naphthalene
CID 118713055
4-[(E)-2-[10-[(E)-2-[4-[6-[6-[4-[(E)-2-[10-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenoxy]hexyldiselanyl]hexoxy]phenyl]ethenyl]anthracen-9-yl]ethenyl]-N,N-dimethylaniline
CID 171356106
3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine
CID 20710057
2-(2-Methoxyphenyl)-3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)benzene
CID 54336999
6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine
CID 58050603
6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine
CID 58050681
1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
CID 58322241
1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
CID 58322246
1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
CID 58322332
1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
CID 58322362
1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
CID 58322398
1-N,6-N-bis[3,5-bis(4-fluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
CID 58322460

Frequently Asked Questions

What is the IUPAC name of cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene?
The IUPAC name of cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene (CID 159297361) is cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene.
What is the SMILES notation for cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene?
The canonical SMILES for cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene is CC(C)c1ccc(N(C)C)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1[N+](=O)[O-].COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.
What is the InChIKey of cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene?
The InChIKey is LAWYLZTUWHTDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.C11H17N.C10H11F3.C10H14O.2C10H14.C9H11F.2C9H11NO2.C9H12/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)10-5-7-11(8-6-10)12(3)4;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-5-3-4-6-9(8)10(11)12;1-8(2)9-6-4-3-5-7-9/h3-10H,1-2H3;5-9H,1-4H3;3-7H,1-2H3;4-8H,1-3H3;2*4-8H,1-3H3;3-7H,1-2H3;2*3-7H,1-2H3;3-8H,1-2H3.
What are the key properties of cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene?
cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene has a molecular weight of 1529.14 g/mol, XLogP of 30.92, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;2-propan-2-ylnaphthalene;1-propan-2-yl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 159297361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).