3-(2,6-difluorophenyl)-3-hydroxypropanenitrile

C9H7F2NO — CID 79118056

IUPAC3-(2,6-difluorophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1c(F)cccc1F
InChIInChI=1S/C9H7F2NO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3,8,13H,4H2
InChIKeyMFWUYMMFKXPLDX-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.91
Rot. Bonds2

About 3-(2,6-difluorophenyl)-3-hydroxypropanenitrile

3-(2,6-difluorophenyl)-3-hydroxypropanenitrile (PubChem CID 79118056) has the molecular formula C9H7F2NO and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-3-hydroxypropanenitrile
PubChem CID79118056
Molecular FormulaC9H7F2NO
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-(2,6-difluorophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1c(F)cccc1F
InChIInChI=1S/C9H7F2NO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3,8,13H,4H2
InChIKeyMFWUYMMFKXPLDX-UHFFFAOYSA-N
XLogP1.91
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(2-bromo-6-fluorophenyl)-3-hydroxypropanenitrile
CID 131172063
(3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride
CID 171259948
4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900532
3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile
CID 131624140
4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900873
3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile
CID 114489174
CID 89091922
CID 89091922
(1R)-1-(2,6-difluorophenyl)but-3-en-1-ol
CID 101125248
4-(2-chloro-6-fluorophenyl)-3-hydroxybutanenitrile
CID 82078369
(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile
CID 131439359
3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile
CID 43506029
4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile
CID 82111982

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-3-hydroxypropanenitrile?
The IUPAC name of 3-(2,6-difluorophenyl)-3-hydroxypropanenitrile (CID 79118056) is 3-(2,6-difluorophenyl)-3-hydroxypropanenitrile.
What is the SMILES notation for 3-(2,6-difluorophenyl)-3-hydroxypropanenitrile?
The canonical SMILES for 3-(2,6-difluorophenyl)-3-hydroxypropanenitrile is N#CCC(O)c1c(F)cccc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)-3-hydroxypropanenitrile?
The InChIKey is MFWUYMMFKXPLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3,8,13H,4H2.
What are the key properties of 3-(2,6-difluorophenyl)-3-hydroxypropanenitrile?
3-(2,6-difluorophenyl)-3-hydroxypropanenitrile has a molecular weight of 183.16 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-3-hydroxypropanenitrile is sourced from PubChem (CID 79118056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).