N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine

C16H21BrFN — CID 114559017

IUPACN-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)c1c(F)cccc1Br
InChIInChI=1S/C16H21BrFN/c1-2-19-16(12-8-5-3-4-6-9-12)15-13(17)10-7-11-14(15)18/h7-8,10-11,16,19H,2-6,9H2,1H3
InChIKeyUYOFTUNGQIBVCV-UHFFFAOYSA-N
MW326.25 g/mol
LogP5.13
Rot. Bonds4

About N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine

N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine (PubChem CID 114559017) has the molecular formula C16H21BrFN and a molecular weight of 326.25 g/mol. Its IUPAC name is N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine
PubChem CID114559017
Molecular FormulaC16H21BrFN
Molecular Weight326.25 g/mol
Exact Mass325.08
IUPAC NameN-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)c1c(F)cccc1Br
InChIInChI=1S/C16H21BrFN/c1-2-19-16(12-8-5-3-4-6-9-12)15-13(17)10-7-11-14(15)18/h7-8,10-11,16,19H,2-6,9H2,1H3
InChIKeyUYOFTUNGQIBVCV-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.25
LogP ≤ 55.13
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-[(2-bromo-3-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656684
1-(cyclohepten-1-yl)-1-(2,6-difluorophenyl)-N-methylmethanamine
CID 55034371
N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106654774
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]ethanamine
CID 106646204
N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 55196270
N-[(3-bromo-2-pyridinyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 106654365
N-[[(1E)-cycloocten-1-yl]-(4-fluorophenyl)methyl]ethanamine
CID 106652433
N-[(2-bromo-6-fluorophenyl)-(2-fluorophenyl)methyl]ethanamine
CID 114887292
N-[cyclohexen-1-yl-(2-fluoro-6-methoxyphenyl)methyl]propan-1-amine
CID 65433819
N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106652927
N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 106656476
N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine
CID 103718540

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine (CID 114559017) is N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine is CCNC(C1=CCCCCC1)c1c(F)cccc1Br.
What is the InChIKey of N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine?
The InChIKey is UYOFTUNGQIBVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN/c1-2-19-16(12-8-5-3-4-6-9-12)15-13(17)10-7-11-14(15)18/h7-8,10-11,16,19H,2-6,9H2,1H3.
What are the key properties of N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine?
N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine has a molecular weight of 326.25 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine is sourced from PubChem (CID 114559017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).