3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile

C10H9F2NO — CID 79137149

IUPAC3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile
SMILESCC(C#N)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H9F2NO/c1-6(5-13)10(14)7-2-3-8(11)9(12)4-7/h2-4,6,10,14H,1H3
InChIKeyJVJXBQVBHNZUON-UHFFFAOYSA-N
MW197.18 g/mol
LogP2.16
Rot. Bonds2

About 3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile

3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile (PubChem CID 79137149) has the molecular formula C10H9F2NO and a molecular weight of 197.18 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile
PubChem CID79137149
Molecular FormulaC10H9F2NO
Molecular Weight197.18 g/mol
Exact Mass197.07
IUPAC Name3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile
SMILESCC(C#N)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H9F2NO/c1-6(5-13)10(14)7-2-3-8(11)9(12)4-7/h2-4,6,10,14H,1H3
InChIKeyJVJXBQVBHNZUON-UHFFFAOYSA-N
XLogP2.16
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-(3,4-difluorophenyl)propan-1-ol
CID 116863660
(1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol
CID 97030750
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
(1R,2S)-1-amino-1-(3,4-difluorophenyl)propan-2-ol
CID 55272052
(1S)-1-amino-1-(3,4-difluorophenyl)propan-2-ol
CID 131002091
1-(3,4-difluorophenyl)-2-(ethylamino)-3-methylbutan-1-ol
CID 82316344
1-(3,4-difluorophenyl)-2-methoxy-2-phenylethanol
CID 116756981
2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile
CID 111753663
1-(3,4-difluorophenyl)-2-(propylamino)propan-1-ol
CID 82316258
2-cyclopropyl-1-(3,4-difluorophenyl)-2-methoxyethanol
CID 116712647
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
CID 107936451
(1R,2R)-1-amino-1-(3,4-difluorophenyl)propan-2-ol;hydrochloride
CID 69010360

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile?
The IUPAC name of 3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile (CID 79137149) is 3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for 3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile?
The canonical SMILES for 3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile is CC(C#N)C(O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile?
The InChIKey is JVJXBQVBHNZUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO/c1-6(5-13)10(14)7-2-3-8(11)9(12)4-7/h2-4,6,10,14H,1H3.
What are the key properties of 3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile?
3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile has a molecular weight of 197.18 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 79137149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).