1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide

C13H15F2N3O3 — CID 43709912

IUPAC1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide
SMILESNC1(C(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)CCCCC1
InChIInChI=1S/C13H15F2N3O3/c14-8-6-9(15)11(18(20)21)7-10(8)17-12(19)13(16)4-2-1-3-5-13/h6-7H,1-5,16H2,(H,17,19)
InChIKeyMYJCCDBCHZQCJS-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.47
Rot. Bonds3

About 1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide

1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide (PubChem CID 43709912) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is 1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide
PubChem CID43709912
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide
SMILESNC1(C(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)CCCCC1
InChIInChI=1S/C13H15F2N3O3/c14-8-6-9(15)11(18(20)21)7-10(8)17-12(19)13(16)4-2-1-3-5-13/h6-7H,1-5,16H2,(H,17,19)
InChIKeyMYJCCDBCHZQCJS-UHFFFAOYSA-N
XLogP2.47
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-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

Related Compounds

1-amino-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide
CID 62816762
1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide
CID 81178795
1-amino-N-(5-chloro-2-fluorophenyl)cyclopentane-1-carboxamide
CID 54925189
1-amino-N-(2-fluoro-4,5-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 119320413
3-[(1-aminocyclohexanecarbonyl)amino]-4-fluorobenzamide
CID 43706072
1-amino-N-(2,3,5,6-tetrafluorophenyl)cyclopentane-1-carboxamide
CID 107641668
1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide
CID 64551080
4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide
CID 60850684
1-amino-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopropane-1-carboxamide
CID 104815289
N-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butanamide
CID 54925209
1-amino-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119293017
1-amino-3-methyl-N-(2,4,5-trifluorophenyl)cyclohexane-1-carboxamide
CID 64555084

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide (CID 43709912) is 1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide is NC1(C(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)CCCCC1.
What is the InChIKey of 1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide?
The InChIKey is MYJCCDBCHZQCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c14-8-6-9(15)11(18(20)21)7-10(8)17-12(19)13(16)4-2-1-3-5-13/h6-7H,1-5,16H2,(H,17,19).
What are the key properties of 1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide?
1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide has a molecular weight of 299.28 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 43709912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).