(4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine

C14H17ClFN — CID 55034229

IUPAC(4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine
SMILESNC(C1=CCCCCC1)c1ccc(Cl)cc1F
InChIInChI=1S/C14H17ClFN/c15-11-7-8-12(13(16)9-11)14(17)10-5-3-1-2-4-6-10/h5,7-9,14H,1-4,6,17H2
InChIKeyFPMYRSUIZIKPBK-UHFFFAOYSA-N
MW253.75 g/mol
LogP4.37
Rot. Bonds2

About (4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine

(4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine (PubChem CID 55034229) has the molecular formula C14H17ClFN and a molecular weight of 253.75 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine
PubChem CID55034229
Molecular FormulaC14H17ClFN
Molecular Weight253.75 g/mol
Exact Mass253.10
IUPAC Name(4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine
SMILESNC(C1=CCCCCC1)c1ccc(Cl)cc1F
InChIInChI=1S/C14H17ClFN/c15-11-7-8-12(13(16)9-11)14(17)10-5-3-1-2-4-6-10/h5,7-9,14H,1-4,6,17H2
InChIKeyFPMYRSUIZIKPBK-UHFFFAOYSA-N
XLogP4.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 54.37
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

cyclohepten-1-yl-(2,5-difluorophenyl)methanamine
CID 106652966
[(1E)-cycloocten-1-yl]-(2-fluorophenyl)methanamine
CID 106652892
(5-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methanamine
CID 106654768
(5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine
CID 106656196
N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106652927
(4-chloro-2-fluorophenyl)-(cyclopenten-1-yl)methanol
CID 62079111
[(5-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]hydrazine
CID 106649679
cyclohexen-1-yl-(5-fluoro-2-methylphenyl)methanamine
CID 63047741
cyclohepten-1-yl-(3,5-difluorophenyl)methanamine
CID 62080192
(4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine
CID 106654796
cyclopenten-1-yl-(2,3-difluorophenyl)methanamine
CID 62650882
cyclopenten-1-yl-(2,5-dichlorothiophen-3-yl)methanamine
CID 107960915

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine?
The IUPAC name of (4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine (CID 55034229) is (4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine?
The canonical SMILES for (4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine is NC(C1=CCCCCC1)c1ccc(Cl)cc1F.
What is the InChIKey of (4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine?
The InChIKey is FPMYRSUIZIKPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN/c15-11-7-8-12(13(16)9-11)14(17)10-5-3-1-2-4-6-10/h5,7-9,14H,1-4,6,17H2.
What are the key properties of (4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine?
(4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine has a molecular weight of 253.75 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine is sourced from PubChem (CID 55034229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).