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

C13H15F2N3O3 — CID 60850684

IUPAC4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide
SMILESNC1CCC(C(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)CC1
InChIInChI=1S/C13H15F2N3O3/c14-9-5-10(15)12(18(20)21)6-11(9)17-13(19)7-1-3-8(16)4-2-7/h5-8H,1-4,16H2,(H,17,19)
InChIKeyOKZUIPMWEHPHMR-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.33
Rot. Bonds3

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

4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide (PubChem CID 60850684) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide
PubChem CID60850684
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide
SMILESNC1CCC(C(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)CC1
InChIInChI=1S/C13H15F2N3O3/c14-9-5-10(15)12(18(20)21)6-11(9)17-13(19)7-1-3-8(16)4-2-7/h5-8H,1-4,16H2,(H,17,19)
InChIKeyOKZUIPMWEHPHMR-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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'}

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Related Compounds

4-amino-N-(2,5-dimethyl-4-nitrophenyl)cyclohexane-1-carboxamide
CID 103145443
N-(2-fluoro-5-nitrophenyl)cyclopropanecarboxamide
CID 675675
3-amino-N-(4-fluoro-3-nitrophenyl)cyclopentane-1-carboxamide
CID 66010185
4-amino-N-(2,3,5,6-tetrafluorophenyl)cyclohexane-1-carboxamide
CID 107641715
3-amino-N-(2,4-difluoro-6-nitrophenyl)cyclopentane-1-carboxamide
CID 81310802
3-[(4-aminocyclohexanecarbonyl)amino]-4-fluorobenzamide
CID 60849041
4-amino-N-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 60847748
4-amino-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 60848648
1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide
CID 43709912
N-(5-fluoro-2-nitrophenyl)cyclopentanecarboxamide
CID 110461317
3-amino-N-(2-fluoro-5-nitrophenyl)cyclohexane-1-carboxamide
CID 63042162
(2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61178965

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide (CID 60850684) is 4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide is NC1CCC(C(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)CC1.
What is the InChIKey of 4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide?
The InChIKey is OKZUIPMWEHPHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c14-9-5-10(15)12(18(20)21)6-11(9)17-13(19)7-1-3-8(16)4-2-7/h5-8H,1-4,16H2,(H,17,19).
What are the key properties of 4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide?
4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide has a molecular weight of 299.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 60850684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).