2-cyano-4-formyl-3-(trifluoromethyl)benzamide

C10H5F3N2O2 — CID 171011932

IUPAC2-cyano-4-formyl-3-(trifluoromethyl)benzamide
SMILESN#Cc1c(C(N)=O)ccc(C=O)c1C(F)(F)F
InChIInChI=1S/C10H5F3N2O2/c11-10(12,13)8-5(4-16)1-2-6(9(15)17)7(8)3-14/h1-2,4H,(H2,15,17)
InChIKeyFACXGSDDAGGVAT-UHFFFAOYSA-N
MW242.16 g/mol
LogP1.49
Rot. Bonds2

About 2-cyano-4-formyl-3-(trifluoromethyl)benzamide

2-cyano-4-formyl-3-(trifluoromethyl)benzamide (PubChem CID 171011932) has the molecular formula C10H5F3N2O2 and a molecular weight of 242.16 g/mol. Its IUPAC name is 2-cyano-4-formyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-cyano-4-formyl-3-(trifluoromethyl)benzamide
PubChem CID171011932
Molecular FormulaC10H5F3N2O2
Molecular Weight242.16 g/mol
Exact Mass242.03
IUPAC Name2-cyano-4-formyl-3-(trifluoromethyl)benzamide
SMILESN#Cc1c(C(N)=O)ccc(C=O)c1C(F)(F)F
InChIInChI=1S/C10H5F3N2O2/c11-10(12,13)8-5(4-16)1-2-6(9(15)17)7(8)3-14/h1-2,4H,(H2,15,17)
InChIKeyFACXGSDDAGGVAT-UHFFFAOYSA-N
XLogP1.49
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid
CID 119007173
3-cyano-4-fluoro-2-(trifluoromethyl)benzamide
CID 171015989
2-cyano-3-formyl-5-(trifluoromethyl)benzamide
CID 171011794
3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile
CID 171013283
3-cyano-2-fluoro-4-(trifluoromethyl)benzamide
CID 171015886
2-cyano-3,4-difluorobenzamide
CID 131009208
3-formyl-2,5-bis(trifluoromethyl)benzamide
CID 134638769
2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid
CID 134652030
4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid
CID 118845235
2-cyano-3-fluoro-4-iodobenzamide
CID 171021891
2-cyano-5-methyl-3-(trifluoromethyl)benzamide
CID 171031445
3-cyano-2-formyl-4-methoxybenzamide
CID 171013101

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-formyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-cyano-4-formyl-3-(trifluoromethyl)benzamide (CID 171011932) is 2-cyano-4-formyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-cyano-4-formyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-cyano-4-formyl-3-(trifluoromethyl)benzamide is N#Cc1c(C(N)=O)ccc(C=O)c1C(F)(F)F.
What is the InChIKey of 2-cyano-4-formyl-3-(trifluoromethyl)benzamide?
The InChIKey is FACXGSDDAGGVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O2/c11-10(12,13)8-5(4-16)1-2-6(9(15)17)7(8)3-14/h1-2,4H,(H2,15,17).
What are the key properties of 2-cyano-4-formyl-3-(trifluoromethyl)benzamide?
2-cyano-4-formyl-3-(trifluoromethyl)benzamide has a molecular weight of 242.16 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-formyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 171011932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).