1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide

C14H18FN3O3 — CID 64551080

IUPAC1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(N)(C(=O)Nc2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18FN3O3/c1-9-3-2-6-14(16,8-9)13(19)17-11-5-4-10(15)7-12(11)18(20)21/h4-5,7,9H,2-3,6,8,16H2,1H3,(H,17,19)
InChIKeyVGJPBNBLPJOOMG-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.58
Rot. Bonds3

About 1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide

1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide (PubChem CID 64551080) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide
PubChem CID64551080
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(N)(C(=O)Nc2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18FN3O3/c1-9-3-2-6-14(16,8-9)13(19)17-11-5-4-10(15)7-12(11)18(20)21/h4-5,7,9H,2-3,6,8,16H2,1H3,(H,17,19)
InChIKeyVGJPBNBLPJOOMG-UHFFFAOYSA-N
XLogP2.58
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.58
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

1-amino-3-methyl-N-(2,4,5-trifluorophenyl)cyclohexane-1-carboxamide
CID 64555084
1-amino-N-(2,5-difluoro-4-methylphenyl)-3-methylcyclohexane-1-carboxamide
CID 103585988
(1-amino-3-methylcyclohexyl)-(2,4-difluorophenyl)methanone
CID 116579252
1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide
CID 81178795
1-amino-N-(3-fluoro-4-methylphenyl)-3-methylcyclohexane-1-carboxamide
CID 64548793
N-(4-fluoro-2-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 63121900
(4-fluoro-2-nitrophenyl)urea
CID 69476086
1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide
CID 43709912
1-amino-N-(3-fluoro-4-methoxyphenyl)-3-methylcyclohexane-1-carboxamide
CID 64550833
(1-amino-3-methylcyclohexyl)-(3-fluorophenyl)methanone
CID 116579350
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 16961109

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide (CID 64551080) is 1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide is CC1CCCC(N)(C(=O)Nc2ccc(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide?
The InChIKey is VGJPBNBLPJOOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-9-3-2-6-14(16,8-9)13(19)17-11-5-4-10(15)7-12(11)18(20)21/h4-5,7,9H,2-3,6,8,16H2,1H3,(H,17,19).
What are the key properties of 1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide?
1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide has a molecular weight of 295.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 64551080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).