3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile

C17H15F2N — CID 172604897

IUPAC3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile
SMILESCCCc1ccc(C)c(-c2c(C#N)ccc(F)c2F)c1
InChIInChI=1S/C17H15F2N/c1-3-4-12-6-5-11(2)14(9-12)16-13(10-20)7-8-15(18)17(16)19/h5-9H,3-4H2,1-2H3
InChIKeyOKMDEUNAQRZHRG-UHFFFAOYSA-N
MW271.31 g/mol
LogP4.76
Rot. Bonds3

About 3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile

3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile (PubChem CID 172604897) has the molecular formula C17H15F2N and a molecular weight of 271.31 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile.

Molecular Properties

Compound Name3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile
PubChem CID172604897
Molecular FormulaC17H15F2N
Molecular Weight271.31 g/mol
Exact Mass271.12
IUPAC Name3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile
SMILESCCCc1ccc(C)c(-c2c(C#N)ccc(F)c2F)c1
InChIInChI=1S/C17H15F2N/c1-3-4-12-6-5-11(2)14(9-12)16-13(10-20)7-8-15(18)17(16)19/h5-9H,3-4H2,1-2H3
InChIKeyOKMDEUNAQRZHRG-UHFFFAOYSA-N
XLogP4.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-methylbenzene
CID 141308047
2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020
2-fluoro-4-(1-fluoro-6-propylnaphthalen-2-yl)benzonitrile
CID 58839975
2,5-dipropylbenzonitrile
CID 21491971
1,2-difluoro-4-propylbenzene;methane
CID 160697343
2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 22112209
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
CID 139817624

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile?
The IUPAC name of 3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile (CID 172604897) is 3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile.
What is the SMILES notation for 3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile?
The canonical SMILES for 3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile is CCCc1ccc(C)c(-c2c(C#N)ccc(F)c2F)c1.
What is the InChIKey of 3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile?
The InChIKey is OKMDEUNAQRZHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N/c1-3-4-12-6-5-11(2)14(9-12)16-13(10-20)7-8-15(18)17(16)19/h5-9H,3-4H2,1-2H3.
What are the key properties of 3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile?
3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile has a molecular weight of 271.31 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-methyl-5-propylphenyl)benzonitrile is sourced from PubChem (CID 172604897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).