3-(difluoromethyl)-5-hydroxybenzonitrile

C8H5F2NO — CID 57443505

IUPAC3-(difluoromethyl)-5-hydroxybenzonitrile
SMILESN#Cc1cc(O)cc(C(F)F)c1
InChIInChI=1S/C8H5F2NO/c9-8(10)6-1-5(4-11)2-7(12)3-6/h1-3,8,12H
InChIKeyGRJFEPKRTUHYCB-UHFFFAOYSA-N
MW169.13 g/mol
LogP2.20
Rot. Bonds1

About 3-(difluoromethyl)-5-hydroxybenzonitrile

3-(difluoromethyl)-5-hydroxybenzonitrile (PubChem CID 57443505) has the molecular formula C8H5F2NO and a molecular weight of 169.13 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-hydroxybenzonitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-5-hydroxybenzonitrile
PubChem CID57443505
Molecular FormulaC8H5F2NO
Molecular Weight169.13 g/mol
Exact Mass169.03
IUPAC Name3-(difluoromethyl)-5-hydroxybenzonitrile
SMILESN#Cc1cc(O)cc(C(F)F)c1
InChIInChI=1S/C8H5F2NO/c9-8(10)6-1-5(4-11)2-7(12)3-6/h1-3,8,12H
InChIKeyGRJFEPKRTUHYCB-UHFFFAOYSA-N
XLogP2.20
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-Dimethylphenol
CID 7948
4-Cyanophenol
CID 13019
3-(Trifluoromethyl)phenol
CID 7376
3,5-Dimethyl-4-hydroxybenzonitrile
CID 20176
2-Fluoro-4-hydroxybenzonitrile
CID 2734675
3-Cyanophenol
CID 13394
4-(2-Hydroxyphenyl)-2-(trifluoromethyl)benzonitrile
CID 24180647
4-Hydroxy-2,6-dimethylbenzonitrile
CID 590183
3,5-Bis(trifluoromethyl)phenol
CID 67680
4-Hydroxy-2-methylbenzonitrile
CID 308741
2-(3-Hydroxyphenyl)acetonitrile
CID 13781042
2-[(3-Hydroxyphenyl)methylidene]propanedinitrile
CID 252473

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-hydroxybenzonitrile?
The IUPAC name of 3-(difluoromethyl)-5-hydroxybenzonitrile (CID 57443505) is 3-(difluoromethyl)-5-hydroxybenzonitrile.
What is the SMILES notation for 3-(difluoromethyl)-5-hydroxybenzonitrile?
The canonical SMILES for 3-(difluoromethyl)-5-hydroxybenzonitrile is N#Cc1cc(O)cc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-5-hydroxybenzonitrile?
The InChIKey is GRJFEPKRTUHYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO/c9-8(10)6-1-5(4-11)2-7(12)3-6/h1-3,8,12H.
What are the key properties of 3-(difluoromethyl)-5-hydroxybenzonitrile?
3-(difluoromethyl)-5-hydroxybenzonitrile has a molecular weight of 169.13 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-hydroxybenzonitrile is sourced from PubChem (CID 57443505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).