3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile

C9H5F4NO — CID 131576499

IUPAC3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(F)(F)F)ccc(F)c1CO
InChIInChI=1S/C9H5F4NO/c10-8-2-1-7(9(11,12)13)5(3-14)6(8)4-15/h1-2,15H,4H2
InChIKeyYRVXUEGXTJLYLC-UHFFFAOYSA-N
MW219.14 g/mol
LogP2.21
Rot. Bonds1

About 3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile

3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile (PubChem CID 131576499) has the molecular formula C9H5F4NO and a molecular weight of 219.14 g/mol. Its IUPAC name is 3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile
PubChem CID131576499
Molecular FormulaC9H5F4NO
Molecular Weight219.14 g/mol
Exact Mass219.03
IUPAC Name3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(F)(F)F)ccc(F)c1CO
InChIInChI=1S/C9H5F4NO/c10-8-2-1-7(9(11,12)13)5(3-14)6(8)4-15/h1-2,15H,4H2
InChIKeyYRVXUEGXTJLYLC-UHFFFAOYSA-N
XLogP2.21
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-2-(hydroxymethyl)-6-iodobenzonitrile
CID 131342076
2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile
CID 134623920
2-(bromomethyl)-3,6-bis(trifluoromethyl)benzonitrile
CID 134623919
2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile
CID 171024731
3-cyano-2-fluoro-4-(trifluoromethyl)benzamide
CID 171015886
3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171017082
3-bromo-2-hydroxy-6-(trifluoromethyl)benzonitrile
CID 122237209
methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate
CID 134645533
[2-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915
2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 171015995
2-(bromomethyl)-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171024635
[2,6-bis(trifluoromethyl)phenyl]methanol
CID 15346431

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile (CID 131576499) is 3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile is N#Cc1c(C(F)(F)F)ccc(F)c1CO.
What is the InChIKey of 3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile?
The InChIKey is YRVXUEGXTJLYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4NO/c10-8-2-1-7(9(11,12)13)5(3-14)6(8)4-15/h1-2,15H,4H2.
What are the key properties of 3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile?
3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile has a molecular weight of 219.14 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 131576499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).