N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine

C17H23ClFN — CID 81264775

IUPACN-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCC1)c1cccc(Cl)c1F
InChIInChI=1S/C17H23ClFN/c1-2-12-20-17(13-8-5-3-4-6-9-13)14-10-7-11-15(18)16(14)19/h7-8,10-11,17,20H,2-6,9,12H2,1H3
InChIKeyTZQXEIQANLCRNS-UHFFFAOYSA-N
MW295.83 g/mol
LogP5.41
Rot. Bonds5

About N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine

N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine (PubChem CID 81264775) has the molecular formula C17H23ClFN and a molecular weight of 295.83 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
PubChem CID81264775
Molecular FormulaC17H23ClFN
Molecular Weight295.83 g/mol
Exact Mass295.15
IUPAC NameN-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCC1)c1cccc(Cl)c1F
InChIInChI=1S/C17H23ClFN/c1-2-12-20-17(13-8-5-3-4-6-9-13)14-10-7-11-15(18)16(14)19/h7-8,10-11,17,20H,2-6,9,12H2,1H3
InChIKeyTZQXEIQANLCRNS-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.83
LogP ≤ 55.41
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

N-[cyclohexen-1-yl-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477478
N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 106859010
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656754
N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106654838
N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine
CID 107982008
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[(3-chloro-2-fluorophenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 64715077
N-[cyclohepten-1-yl-(6-methyl-2-pyridinyl)methyl]propan-1-amine
CID 106652963
N-[[(1E)-cycloocten-1-yl]-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 106654391
N-[cyclohepten-1-yl(thiophen-2-yl)methyl]propan-1-amine
CID 62080201
N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine
CID 103718540

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine (CID 81264775) is N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine is CCCNC(C1=CCCCCC1)c1cccc(Cl)c1F.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
The InChIKey is TZQXEIQANLCRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN/c1-2-12-20-17(13-8-5-3-4-6-9-13)14-10-7-11-15(18)16(14)19/h7-8,10-11,17,20H,2-6,9,12H2,1H3.
What are the key properties of N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine has a molecular weight of 295.83 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 81264775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).