3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile

C19H20FN — CID 82140123

IUPAC3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile
SMILESCC(C)(C)c1ccc(CC(C#N)c2ccccc2F)cc1
InChIInChI=1S/C19H20FN/c1-19(2,3)16-10-8-14(9-11-16)12-15(13-21)17-6-4-5-7-18(17)20/h4-11,15H,12H2,1-3H3
InChIKeyHTXQZMKRLXVKDN-UHFFFAOYSA-N
MW281.37 g/mol
LogP4.97
Rot. Bonds3

About 3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile

3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile (PubChem CID 82140123) has the molecular formula C19H20FN and a molecular weight of 281.37 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile
PubChem CID82140123
Molecular FormulaC19H20FN
Molecular Weight281.37 g/mol
Exact Mass281.16
IUPAC Name3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile
SMILESCC(C)(C)c1ccc(CC(C#N)c2ccccc2F)cc1
InChIInChI=1S/C19H20FN/c1-19(2,3)16-10-8-14(9-11-16)12-15(13-21)17-6-4-5-7-18(17)20/h4-11,15H,12H2,1-3H3
InChIKeyHTXQZMKRLXVKDN-UHFFFAOYSA-N
XLogP4.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3,4-dichlorophenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140040
3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140609
3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile
CID 82140928
3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile
CID 82140137
3-(2-chlorophenyl)-2-(2-fluorophenyl)propanenitrile
CID 82139412
2-(4-tert-butylphenyl)-1-(2-methylsulfanylphenyl)ethanol
CID 115786607
2-(2-chlorophenyl)-3-(4-methylphenyl)propanenitrile
CID 82088876
4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid
CID 82139680
5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid
CID 82140128
2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
CID 594365
1-[2-chloro-2-(2-fluorophenyl)ethyl]-4-(trifluoromethyl)benzene
CID 63543380
4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
CID 82139690

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile (CID 82140123) is 3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile is CC(C)(C)c1ccc(CC(C#N)c2ccccc2F)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile?
The InChIKey is HTXQZMKRLXVKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN/c1-19(2,3)16-10-8-14(9-11-16)12-15(13-21)17-6-4-5-7-18(17)20/h4-11,15H,12H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile?
3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile has a molecular weight of 281.37 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile is sourced from PubChem (CID 82140123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).