3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile

C16H13F2NO — CID 82920764

IUPAC3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1ccc(F)c(F)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H13F2NO/c1-16(20,13-4-2-3-12(7-13)10-19)9-11-5-6-14(17)15(18)8-11/h2-8,20H,9H2,1H3
InChIKeyASNMSXYGOLUHEP-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.29
Rot. Bonds3

About 3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile

3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile (PubChem CID 82920764) has the molecular formula C16H13F2NO and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
PubChem CID82920764
Molecular FormulaC16H13F2NO
Molecular Weight273.28 g/mol
Exact Mass273.10
IUPAC Name3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1ccc(F)c(F)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H13F2NO/c1-16(20,13-4-2-3-12(7-13)10-19)9-11-5-6-14(17)15(18)8-11/h2-8,20H,9H2,1H3
InChIKeyASNMSXYGOLUHEP-UHFFFAOYSA-N
XLogP3.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3,5-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 105402704
3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481262
2-(3-chlorophenyl)-1-(3,4-difluorophenyl)propan-2-ol
CID 82919978
3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481286
1-(3,4-difluorophenyl)-2-(3,4-dimethylphenyl)propan-2-ol
CID 82920068
3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 114346981
3-[1-(5-ethyl-2-pyridinyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481461
4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481532
3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481395
1-(4-chlorophenyl)-2-(3-fluorophenyl)propan-2-ol
CID 60798764
3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile
CID 113318919
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The IUPAC name of 3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile (CID 82920764) is 3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The canonical SMILES for 3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile is CC(O)(Cc1ccc(F)c(F)c1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The InChIKey is ASNMSXYGOLUHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO/c1-16(20,13-4-2-3-12(7-13)10-19)9-11-5-6-14(17)15(18)8-11/h2-8,20H,9H2,1H3.
What are the key properties of 3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile has a molecular weight of 273.28 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile is sourced from PubChem (CID 82920764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).