N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine

C17H24BrClFN — CID 105398992

IUPACN-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)cc1F)C1CCCCCCC1
InChIInChI=1S/C17H24BrClFN/c1-2-21-17(12-8-6-4-3-5-7-9-12)13-10-15(19)14(18)11-16(13)20/h10-12,17,21H,2-9H2,1H3
InChIKeyWOLHTABYGMLWTQ-UHFFFAOYSA-N
MW376.74 g/mol
LogP6.25
Rot. Bonds4

About N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine

N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine (PubChem CID 105398992) has the molecular formula C17H24BrClFN and a molecular weight of 376.74 g/mol. Its IUPAC name is N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine
PubChem CID105398992
Molecular FormulaC17H24BrClFN
Molecular Weight376.74 g/mol
Exact Mass375.08
IUPAC NameN-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)cc1F)C1CCCCCCC1
InChIInChI=1S/C17H24BrClFN/c1-2-21-17(12-8-6-4-3-5-7-9-12)13-10-15(19)14(18)11-16(13)20/h10-12,17,21H,2-9H2,1H3
InChIKeyWOLHTABYGMLWTQ-UHFFFAOYSA-N
XLogP6.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.74
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-5-chloro-2-fluorophenyl)-(2,2-dimethylcyclopropyl)methyl]ethanamine
CID 107001432
N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 105399168
N-[(5-bromo-2-chlorophenyl)-cycloheptylmethyl]ethanamine
CID 105027844
N-[cyclohexyl-(2,4-dichlorophenyl)methyl]ethanamine
CID 55195117
N-[cyclohexyl-(2,5-dichlorophenyl)methyl]ethanamine
CID 43492976
(4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine
CID 105398660
N-[(3-bromo-4-fluorophenyl)-cyclohexylmethyl]ethanamine
CID 79747514
N-[(3-bromo-2-fluorophenyl)-cycloheptylmethyl]ethanamine
CID 106645693
N-[(3-chloro-2-fluorophenyl)-cyclohexylmethyl]ethanamine
CID 64712638
N-[(4-chloro-2,5-difluorophenyl)-cyclopentylmethyl]propan-1-amine
CID 115779199
N-[(2-bromo-6-fluorophenyl)-cyclobutylmethyl]ethanamine
CID 114887135
N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]ethanamine
CID 105027710

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine?
The IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine (CID 105398992) is N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine?
The canonical SMILES for N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine is CCNC(c1cc(Cl)c(Br)cc1F)C1CCCCCCC1.
What is the InChIKey of N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine?
The InChIKey is WOLHTABYGMLWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClFN/c1-2-21-17(12-8-6-4-3-5-7-9-12)13-10-15(19)14(18)11-16(13)20/h10-12,17,21H,2-9H2,1H3.
What are the key properties of N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine?
N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine has a molecular weight of 376.74 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine is sourced from PubChem (CID 105398992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).