N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide

C11H7ClF6N2O — CID 14346364

IUPACN-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide
SMILESN/C(CCl)=N/C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF6N2O/c12-4-8(19)20-9(21)5-1-6(10(13,14)15)3-7(2-5)11(16,17)18/h1-3H,4H2,(H2,19,20,21)
InChIKeyLTJAOLQLPNDPFH-UHFFFAOYSA-N
MW332.63 g/mol
LogP3.46
Rot. Bonds2

About N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide

N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 14346364) has the molecular formula C11H7ClF6N2O and a molecular weight of 332.63 g/mol. Its IUPAC name is N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide
PubChem CID14346364
Molecular FormulaC11H7ClF6N2O
Molecular Weight332.63 g/mol
Exact Mass332.02
IUPAC NameN-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide
SMILESN/C(CCl)=N/C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF6N2O/c12-4-8(19)20-9(21)5-1-6(10(13,14)15)3-7(2-5)11(16,17)18/h1-3H,4H2,(H2,19,20,21)
InChIKeyLTJAOLQLPNDPFH-UHFFFAOYSA-N
XLogP3.46
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate
CID 6165270
N'-[3,5-bis(trifluoromethyl)phenyl]-2-chloroethanimidamide
CID 169369581
3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22076624
3,5-bis(trifluoromethyl)benzoyl isothiocyanate
CID 16776495
[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
CID 2736101
3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22077764
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 130132466
3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide
CID 99942324
2-chloro-N'-[2-fluoro-4-(trifluoromethyl)phenyl]ethanimidamide
CID 169365215
2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone
CID 130132483
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide (CID 14346364) is N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide is N/C(CCl)=N/C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is LTJAOLQLPNDPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6N2O/c12-4-8(19)20-9(21)5-1-6(10(13,14)15)3-7(2-5)11(16,17)18/h1-3H,4H2,(H2,19,20,21).
What are the key properties of N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide?
N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 332.63 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 14346364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).