4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile

C13H16FN — CID 167167917

IUPAC4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile
SMILESCCC(C)[C@H](C)c1cc(C#N)ccc1F
InChIInChI=1S/C13H16FN/c1-4-9(2)10(3)12-7-11(8-15)5-6-13(12)14/h5-7,9-10H,4H2,1-3H3/t9?,10-/m0/s1
InChIKeyIIXBLQWJGIFAHS-AXDSSHIGSA-N
MW205.28 g/mol
LogP3.85
Rot. Bonds3

About 4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile

4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile (PubChem CID 167167917) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile
PubChem CID167167917
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile
SMILESCCC(C)[C@H](C)c1cc(C#N)ccc1F
InChIInChI=1S/C13H16FN/c1-4-9(2)10(3)12-7-11(8-15)5-6-13(12)14/h5-7,9-10H,4H2,1-3H3/t9?,10-/m0/s1
InChIKeyIIXBLQWJGIFAHS-AXDSSHIGSA-N
XLogP3.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
CID 130742147
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile
CID 170819899
4-fluoro-3-methylbenzonitrile
CID 2779180
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 43176913
3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
CID 55295827
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile
CID 55273925
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028651
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile
CID 54942990

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile (CID 167167917) is 4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile is CCC(C)[C@H](C)c1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile?
The InChIKey is IIXBLQWJGIFAHS-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H16FN/c1-4-9(2)10(3)12-7-11(8-15)5-6-13(12)14/h5-7,9-10H,4H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of 4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile?
4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile has a molecular weight of 205.28 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile is sourced from PubChem (CID 167167917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).