N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine

C15H19BrFN — CID 55196270

IUPACN-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCC1)c1ccc(Br)cc1F
InChIInChI=1S/C15H19BrFN/c1-2-18-15(11-6-4-3-5-7-11)13-9-8-12(16)10-14(13)17/h6,8-10,15,18H,2-5,7H2,1H3
InChIKeyRFUVQOHSIZBBEO-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.74
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine

N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine (PubChem CID 55196270) has the molecular formula C15H19BrFN and a molecular weight of 312.23 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
PubChem CID55196270
Molecular FormulaC15H19BrFN
Molecular Weight312.23 g/mol
Exact Mass311.07
IUPAC NameN-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCC1)c1ccc(Br)cc1F
InChIInChI=1S/C15H19BrFN/c1-2-18-15(11-6-4-3-5-7-11)13-9-8-12(16)10-14(13)17/h6,8-10,15,18H,2-5,7H2,1H3
InChIKeyRFUVQOHSIZBBEO-UHFFFAOYSA-N
XLogP4.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.74
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-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106654774
N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106652927
N-[(5-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656484
N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656814
N-[(2-bromo-3-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656684
N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656364
N-[(4-bromo-2-fluorophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302801
1-(5-bromo-2-fluorophenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 62079579
N-[(4-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 113396706
N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 114559017
N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 115368982
N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106654741

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine (CID 55196270) is N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine is CCNC(C1=CCCCC1)c1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine?
The InChIKey is RFUVQOHSIZBBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN/c1-2-18-15(11-6-4-3-5-7-11)13-9-8-12(16)10-14(13)17/h6,8-10,15,18H,2-5,7H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine?
N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine has a molecular weight of 312.23 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine is sourced from PubChem (CID 55196270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).