3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile

C9H6BrF2NO — CID 62706757

IUPAC3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile
SMILESN#CC(F)(F)C(O)c1ccccc1Br
InChIInChI=1S/C9H6BrF2NO/c10-7-4-2-1-3-6(7)8(14)9(11,12)5-13/h1-4,8,14H
InChIKeyCSNANUWLEZXQRV-UHFFFAOYSA-N
MW262.05 g/mol
LogP2.64
Rot. Bonds2

About 3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile

3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile (PubChem CID 62706757) has the molecular formula C9H6BrF2NO and a molecular weight of 262.05 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile
PubChem CID62706757
Molecular FormulaC9H6BrF2NO
Molecular Weight262.05 g/mol
Exact Mass260.96
IUPAC Name3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile
SMILESN#CC(F)(F)C(O)c1ccccc1Br
InChIInChI=1S/C9H6BrF2NO/c10-7-4-2-1-3-6(7)8(14)9(11,12)5-13/h1-4,8,14H
InChIKeyCSNANUWLEZXQRV-UHFFFAOYSA-N
XLogP2.64
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.05
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)-2,2-difluorobut-3-en-1-ol
CID 10945258
(1R)-1-(2-bromophenyl)-2,2-dichloro-3,3,3-trifluoropropan-1-ol
CID 7055498
2-(2-bromophenyl)-3,3,3-trifluoropropanoic acid
CID 84812531
2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile
CID 55118131
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
(1S)-1-(2-bromophenyl)ethanol
CID 139073913
(2-bromophenyl)-[2-(trifluoromethoxy)phenyl]methanol
CID 62791669
(1R)-1-(2-bromophenyl)-2-(trifluoromethoxy)ethanol
CID 95240913
1-(2-bromophenyl)-3,3,4,4,5,5,5-heptafluoropentan-1-ol
CID 156765992
3-(2-bromophenyl)-3-cyanopropanoic acid
CID 82298706
(E,1S)-1-(2-bromophenyl)-4,4-dimethylpent-2-en-1-ol
CID 11254199
methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 102280536

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile?
The IUPAC name of 3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile (CID 62706757) is 3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile.
What is the SMILES notation for 3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile?
The canonical SMILES for 3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile is N#CC(F)(F)C(O)c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile?
The InChIKey is CSNANUWLEZXQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NO/c10-7-4-2-1-3-6(7)8(14)9(11,12)5-13/h1-4,8,14H.
What are the key properties of 3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile?
3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile has a molecular weight of 262.05 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile is sourced from PubChem (CID 62706757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).