2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile

C13H16FN — CID 82111083

IUPAC2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile
SMILESCCC(C#N)(CC)Cc1ccc(F)cc1
InChIInChI=1S/C13H16FN/c1-3-13(4-2,10-15)9-11-5-7-12(14)8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeyOQFDQJYFQRBWOG-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.70
Rot. Bonds4

About 2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile

2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile (PubChem CID 82111083) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile.

Molecular Properties

Compound Name2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile
PubChem CID82111083
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile
SMILESCCC(C#N)(CC)Cc1ccc(F)cc1
InChIInChI=1S/C13H16FN/c1-3-13(4-2,10-15)9-11-5-7-12(14)8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeyOQFDQJYFQRBWOG-UHFFFAOYSA-N
XLogP3.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-dichloro-3-(4-fluorophenyl)propanenitrile
CID 54200981
3-[(4-fluorophenyl)methyl]pentan-3-ol
CID 60797567
1-(2,2-dimethylbutyl)-4-fluorobenzene;ethane
CID 143051679
2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile
CID 155351066
3-(2-cyano-2-ethylbutyl)benzonitrile
CID 82111107
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324
4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile
CID 114835001
1-(2-ethyl-2-propylpentyl)-4-fluorobenzene
CID 130370949
ethane;2-(4-fluorophenyl)-2-methylbutanenitrile
CID 144811138
1-(2,2-dimethylpent-4-enyl)-4-fluorobenzene
CID 54122402
2-(dimethylamino)-4-(4-fluorophenyl)-2-methylbutanenitrile
CID 82079821
2,2-diethyl-4-phenylbutanenitrile
CID 82138721

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile?
The IUPAC name of 2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile (CID 82111083) is 2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile.
What is the SMILES notation for 2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile?
The canonical SMILES for 2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile is CCC(C#N)(CC)Cc1ccc(F)cc1.
What is the InChIKey of 2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile?
The InChIKey is OQFDQJYFQRBWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN/c1-3-13(4-2,10-15)9-11-5-7-12(14)8-6-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile?
2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile has a molecular weight of 205.28 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile is sourced from PubChem (CID 82111083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).