1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine

C16H21ClFN — CID 106652930

IUPAC1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine
SMILESCNC(/C1=C/CCCCCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H21ClFN/c1-19-16(12-7-5-3-2-4-6-8-12)13-9-10-15(18)14(17)11-13/h7,9-11,16,19H,2-6,8H2,1H3/b12-7+
InChIKeyWRDBESJLJVNGCW-KPKJPENVSA-N
MW281.80 g/mol
LogP5.02
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine

1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine (PubChem CID 106652930) has the molecular formula C16H21ClFN and a molecular weight of 281.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine
PubChem CID106652930
Molecular FormulaC16H21ClFN
Molecular Weight281.80 g/mol
Exact Mass281.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine
SMILESCNC(/C1=C/CCCCCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H21ClFN/c1-19-16(12-7-5-3-2-4-6-8-12)13-9-10-15(18)14(17)11-13/h7,9-11,16,19H,2-6,8H2,1H3/b12-7+
InChIKeyWRDBESJLJVNGCW-KPKJPENVSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.80
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-fluorophenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
CID 107995961
[(3-chloro-4-fluorophenyl)-(cyclohexen-1-yl)methyl]hydrazine
CID 106648872
1-(cyclohexen-1-yl)-N-methyl-1-(3,4,5-trifluorophenyl)methanamine
CID 55160436
1-[(1E)-cycloocten-1-yl]-N-methyl-1-(4-methylphenyl)methanamine
CID 106652492
1-(cyclohepten-1-yl)-N-methyl-1-pyridin-4-ylmethanamine
CID 82237298
1-(cyclohepten-1-yl)-1-(2,6-difluorophenyl)-N-methylmethanamine
CID 55034371
1-(cyclohexen-1-yl)-1-[4-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 62080331
1-(3-chloro-4-fluorophenyl)-N-methyl-1-phenylmethanamine
CID 55181591
1-(5-bromo-2-fluorophenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 62079579
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
1-(cyclopenten-1-yl)-1-(4-ethylphenyl)-N-methylmethanamine
CID 62079794
1-(cyclohexen-1-yl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
CID 55034413

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine (CID 106652930) is 1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine is CNC(/C1=C/CCCCCC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine?
The InChIKey is WRDBESJLJVNGCW-KPKJPENVSA-N. The full InChI is InChI=1S/C16H21ClFN/c1-19-16(12-7-5-3-2-4-6-8-12)13-9-10-15(18)14(17)11-13/h7,9-11,16,19H,2-6,8H2,1H3/b12-7+.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine?
1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine has a molecular weight of 281.80 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine is sourced from PubChem (CID 106652930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).