[3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine

C16H23FN2O2 — CID 115981564

IUPAC[3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine
SMILESCCC1CCCC(CN)(Cc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H23FN2O2/c1-2-12-4-3-5-16(9-12,11-18)10-13-6-14(17)8-15(7-13)19(20)21/h6-8,12H,2-5,9-11,18H2,1H3
InChIKeyABZRBPZFHBGWLX-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.82
Rot. Bonds5

About [3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine

[3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine (PubChem CID 115981564) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is [3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine
PubChem CID115981564
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name[3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine
SMILESCCC1CCCC(CN)(Cc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H23FN2O2/c1-2-12-4-3-5-16(9-12,11-18)10-13-6-14(17)8-15(7-13)19(20)21/h6-8,12H,2-5,9-11,18H2,1H3
InChIKeyABZRBPZFHBGWLX-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

3-ethyl-1-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 65422470
1-[(3,5-difluorophenyl)methyl]-3-ethylcyclopentan-1-amine
CID 105403034
[1-[(3,5-difluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 105410611
[1-[(4-chloro-3-fluorophenyl)methyl]-3-ethylcyclopentyl]methanamine
CID 107898531
[3-ethyl-1-(2-methylpentyl)cyclohexyl]methanamine
CID 65401872
[3-ethyl-1-(furan-3-ylmethyl)cyclopentyl]methanamine
CID 83182822
[3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
CID 115337812
[1-[(2-chloro-5-fluorophenyl)methyl]-3-ethylcyclopentyl]methanamine
CID 102621042
[1-[(3-fluoro-5-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 115980981
3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533695
[3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]methanamine
CID 65409026
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
CID 112649007

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine?
The IUPAC name of [3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine (CID 115981564) is [3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine.
What is the SMILES notation for [3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine?
The canonical SMILES for [3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine is CCC1CCCC(CN)(Cc2cc(F)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of [3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine?
The InChIKey is ABZRBPZFHBGWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-2-12-4-3-5-16(9-12,11-18)10-13-6-14(17)8-15(7-13)19(20)21/h6-8,12H,2-5,9-11,18H2,1H3.
What are the key properties of [3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine?
[3-ethyl-1-[(3-fluoro-5-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 [3-ethyl-1-[(3-fluoro-5-nitrophenyl)methyl]cyclohexyl]methanamine is sourced from PubChem (CID 115981564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).