N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C12H10ClF3N2O3 — CID 59529820

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(Cl)c([N+](=O)[O-])c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C12H10ClF3N2O3/c13-8-2-1-7(5-9(8)18(20)21)6-17-10(19)11(3-4-11)12(14,15)16/h1-2,5H,3-4,6H2,(H,17,19)
InChIKeyXMVCTMZVUBTVII-UHFFFAOYSA-N
MW322.67 g/mol
LogP3.21
Rot. Bonds4

About N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 59529820) has the molecular formula C12H10ClF3N2O3 and a molecular weight of 322.67 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID59529820
Molecular FormulaC12H10ClF3N2O3
Molecular Weight322.67 g/mol
Exact Mass322.03
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(Cl)c([N+](=O)[O-])c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C12H10ClF3N2O3/c13-8-2-1-7(5-9(8)18(20)21)6-17-10(19)11(3-4-11)12(14,15)16/h1-2,5H,3-4,6H2,(H,17,19)
InChIKeyXMVCTMZVUBTVII-UHFFFAOYSA-N
XLogP3.21
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 59529820) is N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is O=C(NCc1ccc(Cl)c([N+](=O)[O-])c1)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is XMVCTMZVUBTVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O3/c13-8-2-1-7(5-9(8)18(20)21)6-17-10(19)11(3-4-11)12(14,15)16/h1-2,5H,3-4,6H2,(H,17,19).
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 322.67 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59529820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).