[4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine

C16H23FN2O2 — CID 107353703

IUPAC[4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine
SMILESCCC1CCC(CN)(Cc2cccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C16H23FN2O2/c1-2-12-6-8-16(11-18,9-7-12)10-13-4-3-5-14(15(13)17)19(20)21/h3-5,12H,2,6-11,18H2,1H3
InChIKeyBOUVMTWPPIBMAR-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.82
Rot. Bonds5

About [4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine

[4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine (PubChem CID 107353703) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is [4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine
PubChem CID107353703
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name[4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine
SMILESCCC1CCC(CN)(Cc2cccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C16H23FN2O2/c1-2-12-6-8-16(11-18,9-7-12)10-13-4-3-5-14(15(13)17)19(20)21/h3-5,12H,2,6-11,18H2,1H3
InChIKeyBOUVMTWPPIBMAR-UHFFFAOYSA-N
XLogP3.82
TPSA69.16 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 ≤ 53.82
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

[1-[(2-nitrophenyl)methyl]-4-propylcyclohexyl]methanamine
CID 65424678
4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine
CID 107348198
[1-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexyl]methanamine
CID 114934762
[1-[(2-nitrophenyl)methyl]cycloheptyl]methanamine
CID 65391894
[4-ethyl-1-[(2-methoxyphenyl)methyl]cyclohexyl]methanamine
CID 65394529
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 107353715
1-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
CID 107353722
[1-[(3-chlorophenyl)methyl]-4-ethylcyclohexyl]methanamine
CID 65392864
[1-[(5-fluoro-2-nitrophenyl)methyl]cyclobutyl]methanamine
CID 65394864
8-[(2-fluoro-3-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 107350249
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine?
The IUPAC name of [4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine (CID 107353703) is [4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine?
The canonical SMILES for [4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine is CCC1CCC(CN)(Cc2cccc([N+](=O)[O-])c2F)CC1.
What is the InChIKey of [4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine?
The InChIKey is BOUVMTWPPIBMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-2-12-6-8-16(11-18,9-7-12)10-13-4-3-5-14(15(13)17)19(20)21/h3-5,12H,2,6-11,18H2,1H3.
What are the key properties of [4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine?
[4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine has a molecular weight of 294.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine is sourced from PubChem (CID 107353703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).