5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile

C9H5F4NO — CID 131583247

IUPAC5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(F)c(CO)cc1C(F)(F)F
InChIInChI=1S/C9H5F4NO/c10-8-2-5(3-14)7(9(11,12)13)1-6(8)4-15/h1-2,15H,4H2
InChIKeyWYBGYGKYJKHTCA-UHFFFAOYSA-N
MW219.14 g/mol
LogP2.21
Rot. Bonds1

About 5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile

5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 131583247) has the molecular formula C9H5F4NO and a molecular weight of 219.14 g/mol. Its IUPAC name is 5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile
PubChem CID131583247
Molecular FormulaC9H5F4NO
Molecular Weight219.14 g/mol
Exact Mass219.03
IUPAC Name5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(F)c(CO)cc1C(F)(F)F
InChIInChI=1S/C9H5F4NO/c10-8-2-5(3-14)7(9(11,12)13)1-6(8)4-15/h1-2,15H,4H2
InChIKeyWYBGYGKYJKHTCA-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

4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715
methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate
CID 134647548
[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methanol
CID 171009321
2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 169121731
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131581485
[5-(aminomethyl)-2-fluoro-4-(trifluoromethyl)phenyl]methanol
CID 142503568
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118851669
2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 71067450
2-amino-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 59320654

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile (CID 131583247) is 5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile is N#Cc1cc(F)c(CO)cc1C(F)(F)F.
What is the InChIKey of 5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is WYBGYGKYJKHTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4NO/c10-8-2-5(3-14)7(9(11,12)13)1-6(8)4-15/h1-2,15H,4H2.
What are the key properties of 5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile?
5-fluoro-4-(hydroxymethyl)-2-(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 5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 131583247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).