4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile

C19H18F3N — CID 121266350

IUPAC4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile
SMILESCCCc1ccc(CCc2ccc(C#N)cc2C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N/c1-2-3-14-4-6-15(7-5-14)8-10-17-11-9-16(13-23)12-18(17)19(20,21)22/h4-7,9,11-12H,2-3,8,10H2,1H3
InChIKeyHGUPGBPIKMFVTQ-UHFFFAOYSA-N
MW317.35 g/mol
LogP5.31
Rot. Bonds5

About 4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile

4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 121266350) has the molecular formula C19H18F3N and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile
PubChem CID121266350
Molecular FormulaC19H18F3N
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile
SMILESCCCc1ccc(CCc2ccc(C#N)cc2C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N/c1-2-3-14-4-6-15(7-5-14)8-10-17-11-9-16(13-23)12-18(17)19(20,21)22/h4-7,9,11-12H,2-3,8,10H2,1H3
InChIKeyHGUPGBPIKMFVTQ-UHFFFAOYSA-N
XLogP5.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.35
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Cyano-4'-methylbiphenyl
CID 145512
3,4-Dimethylbenzonitrile
CID 89884
(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-
CID 38764
(1,1'-Biphenyl)-4,4'-dicarbonitrile
CID 15321
(1,1'-Biphenyl)-4-carbonitrile
CID 18021
(1,1'-Biphenyl)-2-carbonitrile
CID 141162
2-Naphthalenecarbonitrile
CID 11944
4'-Octyl-4-cyanobiphenyl
CID 104289
6-tert-Butyl-2,3-naphthalenedicarbonitrile
CID 613000
4-(4-Propylcyclohexyl)benzonitrile
CID 109061
2',3-Bis(trifluoromethyl)(1,1'-biphenyl)-4-carbonitrile
CID 44434099
2,5-Dimethylbenzyl cyanide
CID 27753

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile (CID 121266350) is 4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile is CCCc1ccc(CCc2ccc(C#N)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is HGUPGBPIKMFVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N/c1-2-3-14-4-6-15(7-5-14)8-10-17-11-9-16(13-23)12-18(17)19(20,21)22/h4-7,9,11-12H,2-3,8,10H2,1H3.
What are the key properties of 4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile?
4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 317.35 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 121266350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).