4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile

C10H5F6NO — CID 118997715

IUPAC4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)c(CO)cc1C(F)(F)F
InChIInChI=1S/C10H5F6NO/c11-9(12,13)7-2-6(4-18)8(10(14,15)16)1-5(7)3-17/h1-2,18H,4H2
InChIKeyLJUPBFGZZRPKER-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.09
Rot. Bonds1

About 4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile

4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile (PubChem CID 118997715) has the molecular formula C10H5F6NO and a molecular weight of 269.14 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
PubChem CID118997715
Molecular FormulaC10H5F6NO
Molecular Weight269.14 g/mol
Exact Mass269.03
IUPAC Name4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)c(CO)cc1C(F)(F)F
InChIInChI=1S/C10H5F6NO/c11-9(12,13)7-2-6(4-18)8(10(14,15)16)1-5(7)3-17/h1-2,18H,4H2
InChIKeyLJUPBFGZZRPKER-UHFFFAOYSA-N
XLogP3.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile
CID 131583247
4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131581485
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate
CID 134647548
2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
CID 134628107
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564
5-(hydroxymethyl)-2,4-bis(trifluoromethyl)phenol
CID 119015933
4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 119011408
5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
CID 171020128
4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
CID 171019220
5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile
CID 171015389

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile (CID 118997715) is 4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)c(CO)cc1C(F)(F)F.
What is the InChIKey of 4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile?
The InChIKey is LJUPBFGZZRPKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6NO/c11-9(12,13)7-2-6(4-18)8(10(14,15)16)1-5(7)3-17/h1-2,18H,4H2.
What are the key properties of 4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile?
4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile has a molecular weight of 269.14 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118997715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).