(3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile

C15H20FN — CID 155351116

IUPAC(3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile
SMILESCCC(C#N)(CC)[C@@H](C)c1ccc(F)cc1C
InChIInChI=1S/C15H20FN/c1-5-15(6-2,10-17)12(4)14-8-7-13(16)9-11(14)3/h7-9,12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyKWSUYHWTJHFPLY-LBPRGKRZSA-N
MW233.33 g/mol
LogP4.57
Rot. Bonds4

About (3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile

(3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile (PubChem CID 155351116) has the molecular formula C15H20FN and a molecular weight of 233.33 g/mol. Its IUPAC name is (3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile.

Molecular Properties

Compound Name(3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile
PubChem CID155351116
Molecular FormulaC15H20FN
Molecular Weight233.33 g/mol
Exact Mass233.16
IUPAC Name(3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile
SMILESCCC(C#N)(CC)[C@@H](C)c1ccc(F)cc1C
InChIInChI=1S/C15H20FN/c1-5-15(6-2,10-17)12(4)14-8-7-13(16)9-11(14)3/h7-9,12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyKWSUYHWTJHFPLY-LBPRGKRZSA-N
XLogP4.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-fluoro-2-methylphenyl)propanenitrile
CID 130135001
2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile
CID 130133632
(3R)-3-amino-3-(4-fluoro-2-methylphenyl)propanenitrile;hydrochloride
CID 162344714
1-(4-fluoro-2-methylphenyl)ethanamine
CID 62791014
4-fluoro-1-[1-(4-fluoro-2-methylphenyl)-2-methylpropyl]-2-methylbenzene
CID 145153744
1-(4-fluoro-2-methylphenyl)propan-1-amine
CID 62790852
(1S)-1-(4-fluoro-2-methylphenyl)propan-1-ol
CID 79002158
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile
CID 79412547
3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869760
4-fluoro-2-methyl-1-(1-propoxyethyl)benzene
CID 67800924
bis(4-fluoro-2-methylphenyl)methanol
CID 14371387
1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-amine
CID 62791857

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile?
The IUPAC name of (3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile (CID 155351116) is (3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile.
What is the SMILES notation for (3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile?
The canonical SMILES for (3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile is CCC(C#N)(CC)[C@@H](C)c1ccc(F)cc1C.
What is the InChIKey of (3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile?
The InChIKey is KWSUYHWTJHFPLY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20FN/c1-5-15(6-2,10-17)12(4)14-8-7-13(16)9-11(14)3/h7-9,12H,5-6H2,1-4H3/t12-/m0/s1.
What are the key properties of (3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile?
(3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile has a molecular weight of 233.33 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-diethyl-3-(4-fluoro-2-methylphenyl)butanenitrile is sourced from PubChem (CID 155351116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).