4-formyl-3,5-bis(trifluoromethyl)benzonitrile

C10H3F6NO — CID 119014976

IUPAC4-formyl-3,5-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)c(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C10H3F6NO/c11-9(12,13)7-1-5(3-17)2-8(6(7)4-18)10(14,15)16/h1-2,4H
InChIKeySGTVIQXEHOYDJL-UHFFFAOYSA-N
MW267.13 g/mol
LogP3.41
Rot. Bonds1

About 4-formyl-3,5-bis(trifluoromethyl)benzonitrile

4-formyl-3,5-bis(trifluoromethyl)benzonitrile (PubChem CID 119014976) has the molecular formula C10H3F6NO and a molecular weight of 267.13 g/mol. Its IUPAC name is 4-formyl-3,5-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-formyl-3,5-bis(trifluoromethyl)benzonitrile
PubChem CID119014976
Molecular FormulaC10H3F6NO
Molecular Weight267.13 g/mol
Exact Mass267.01
IUPAC Name4-formyl-3,5-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)c(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C10H3F6NO/c11-9(12,13)7-1-5(3-17)2-8(6(7)4-18)10(14,15)16/h1-2,4H
InChIKeySGTVIQXEHOYDJL-UHFFFAOYSA-N
XLogP3.41
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2,6-bis(trifluoromethyl)benzaldehyde
CID 118990875
4-cyano-2-formyl-6-(trifluoromethyl)benzamide
CID 171012009
N-[4-cyano-2-(trifluoromethyl)phenyl]formamide
CID 64992328
3,4-dichloro-5-(trifluoromethyl)benzonitrile
CID 71384965
4-formyl-2,6-bis(trifluoromethyl)benzonitrile
CID 134638671
3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile
CID 130971497
ethyl 4-cyano-2-formyl-6-(trifluoromethyl)benzoate
CID 134641614
4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile
CID 166637967
2,4-difluoro-6-(trifluoromethyl)benzaldehyde
CID 19995596
3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile
CID 171019295
3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile
CID 171003925
4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171024784

Frequently Asked Questions

What is the IUPAC name of 4-formyl-3,5-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 4-formyl-3,5-bis(trifluoromethyl)benzonitrile (CID 119014976) is 4-formyl-3,5-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-formyl-3,5-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-formyl-3,5-bis(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)c(C=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-formyl-3,5-bis(trifluoromethyl)benzonitrile?
The InChIKey is SGTVIQXEHOYDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F6NO/c11-9(12,13)7-1-5(3-17)2-8(6(7)4-18)10(14,15)16/h1-2,4H.
What are the key properties of 4-formyl-3,5-bis(trifluoromethyl)benzonitrile?
4-formyl-3,5-bis(trifluoromethyl)benzonitrile has a molecular weight of 267.13 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-3,5-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 119014976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).