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

C16H23FN2O2 — CID 107348198

IUPAC4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine
SMILESCCC1CCC(N(C)Cc2cccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C16H23FN2O2/c1-3-12-7-9-14(10-8-12)18(2)11-13-5-4-6-15(16(13)17)19(20)21/h4-6,12,14H,3,7-11H2,1-2H3
InChIKeyOMDJYXNAXGBPDW-UHFFFAOYSA-N
MW294.37 g/mol
LogP4.13
Rot. Bonds5

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

4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine (PubChem CID 107348198) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine
PubChem CID107348198
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine
SMILESCCC1CCC(N(C)Cc2cccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C16H23FN2O2/c1-3-12-7-9-14(10-8-12)18(2)11-13-5-4-6-15(16(13)17)19(20)21/h4-6,12,14H,3,7-11H2,1-2H3
InChIKeyOMDJYXNAXGBPDW-UHFFFAOYSA-N
XLogP4.13
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
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

N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
[4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine
CID 107353703
N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine
CID 75408181
2-[[cyclohexyl(methyl)amino]methyl]-6-nitroaniline
CID 107350720
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine
CID 107348267
N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine
CID 107350901
2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
CID 107350798
1-(4-bromophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylmethanamine
CID 107348163
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 107348352
N-[(2-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650499
1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene
CID 107350544
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline
CID 107348277

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine?
The IUPAC name of 4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine (CID 107348198) is 4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine?
The canonical SMILES for 4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine is CCC1CCC(N(C)Cc2cccc([N+](=O)[O-])c2F)CC1.
What is the InChIKey of 4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine?
The InChIKey is OMDJYXNAXGBPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-3-12-7-9-14(10-8-12)18(2)11-13-5-4-6-15(16(13)17)19(20)21/h4-6,12,14H,3,7-11H2,1-2H3.
What are the key properties of 4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine?
4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine has a molecular weight of 294.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 107348198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).