4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile

C10H8F3NO — CID 131581484

IUPAC4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile
SMILESCc1c(C#N)ccc(CO)c1C(F)(F)F
InChIInChI=1S/C10H8F3NO/c1-6-7(4-14)2-3-8(5-15)9(6)10(11,12)13/h2-3,15H,5H2,1H3
InChIKeyYIDCVCFBLPLZMR-UHFFFAOYSA-N
MW215.17 g/mol
LogP2.38
Rot. Bonds1

About 4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile

4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile (PubChem CID 131581484) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile
PubChem CID131581484
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile
SMILESCc1c(C#N)ccc(CO)c1C(F)(F)F
InChIInChI=1S/C10H8F3NO/c1-6-7(4-14)2-3-8(5-15)9(6)10(11,12)13/h2-3,15H,5H2,1H3
InChIKeyYIDCVCFBLPLZMR-UHFFFAOYSA-N
XLogP2.38
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-methyl-4-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328456
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate
CID 134655342
[4-ethyl-2,3-bis(trifluoromethyl)phenyl]methanol
CID 134638791
4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131581485
4-[5-(hydroxymethyl)tetrazol-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
CID 66654302
3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile
CID 131014385
2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid
CID 162563846
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid
CID 66980985
4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile
CID 168854550
2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid
CID 118827501
4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile (CID 131581484) is 4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile is Cc1c(C#N)ccc(CO)c1C(F)(F)F.
What is the InChIKey of 4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile?
The InChIKey is YIDCVCFBLPLZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c1-6-7(4-14)2-3-8(5-15)9(6)10(11,12)13/h2-3,15H,5H2,1H3.
What are the key properties of 4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile?
4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile has a molecular weight of 215.17 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 131581484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).