N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine

C16H23FN2O2 — CID 115980837

IUPACN-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
SMILESCCNC1CCC(C)CC1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H23FN2O2/c1-3-18-16-5-4-11(2)6-13(16)7-12-8-14(17)10-15(9-12)19(20)21/h8-11,13,16,18H,3-7H2,1-2H3
InChIKeyJYMQJVSOLZIHOW-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.69
Rot. Bonds5

About N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine

N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine (PubChem CID 115980837) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
PubChem CID115980837
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC NameN-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
SMILESCCNC1CCC(C)CC1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H23FN2O2/c1-3-18-16-5-4-11(2)6-13(16)7-12-8-14(17)10-15(9-12)19(20)21/h8-11,13,16,18H,3-7H2,1-2H3
InChIKeyJYMQJVSOLZIHOW-UHFFFAOYSA-N
XLogP3.69
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.69
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'}

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Related Compounds

2-[(3,5-difluorophenyl)methyl]-N-ethyl-4-methylcyclohexan-1-amine
CID 105404538
2-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylcyclohexan-1-amine
CID 79701432
N-ethyl-2-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 107350047
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 112646785
N-ethyl-2-[(5-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-amine
CID 105372334
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylcyclopentan-1-amine
CID 112646753
2-[(3-fluorophenyl)methyl]-4-methyl-N-propylcyclohexan-1-amine
CID 63403748
2-[(2-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylcyclohexan-1-amine
CID 63403747
N-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxan-4-amine
CID 106469361
2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylcyclohexan-1-amine
CID 55188048
1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene
CID 81166119
N-ethyl-4-methyl-2-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 62127469

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine?
The IUPAC name of N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine (CID 115980837) is N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine is CCNC1CCC(C)CC1Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine?
The InChIKey is JYMQJVSOLZIHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-3-18-16-5-4-11(2)6-13(16)7-12-8-14(17)10-15(9-12)19(20)21/h8-11,13,16,18H,3-7H2,1-2H3.
What are the key properties of N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine?
N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine has a molecular weight of 294.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3-fluoro-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 115980837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).