2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile

C13H16FNO — CID 79412547

IUPAC2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile
SMILESCCCC(C#N)C(O)c1ccc(F)cc1C
InChIInChI=1S/C13H16FNO/c1-3-4-10(8-15)13(16)12-6-5-11(14)7-9(12)2/h5-7,10,13,16H,3-4H2,1-2H3
InChIKeyHSXARSCAHRAMKA-UHFFFAOYSA-N
MW221.28 g/mol
LogP3.11
Rot. Bonds4

About 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile

2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile (PubChem CID 79412547) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile
PubChem CID79412547
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile
SMILESCCCC(C#N)C(O)c1ccc(F)cc1C
InChIInChI=1S/C13H16FNO/c1-3-4-10(8-15)13(16)12-6-5-11(14)7-9(12)2/h5-7,10,13,16H,3-4H2,1-2H3
InChIKeyHSXARSCAHRAMKA-UHFFFAOYSA-N
XLogP3.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869760
ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
CID 83043681
2-(4-fluoro-2-methylphenyl)propanenitrile
CID 130135001
1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457195
(1S)-1-(4-fluoro-2-methylphenyl)propan-1-ol
CID 79002158
(1S)-1-(4-fluoro-2-methylphenyl)butan-1-amine;hydrochloride
CID 171221352
3-(5-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869759
bis(4-fluoro-2-methylphenyl)methanol
CID 14371387
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
CID 62398019
2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile
CID 79412199
2-[hydroxy-(2-methylphenyl)methyl]butanenitrile
CID 79136882
1-(5-fluoro-2-methylphenyl)-2-methoxypentan-1-ol
CID 116711696

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile?
The IUPAC name of 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile (CID 79412547) is 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile.
What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile?
The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile is CCCC(C#N)C(O)c1ccc(F)cc1C.
What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile?
The InChIKey is HSXARSCAHRAMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-3-4-10(8-15)13(16)12-6-5-11(14)7-9(12)2/h5-7,10,13,16H,3-4H2,1-2H3.
What are the key properties of 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile?
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile has a molecular weight of 221.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile is sourced from PubChem (CID 79412547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).