1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine

C14H20BrClFN — CID 106764869

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
SMILESCCCCCC(NCC)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H20BrClFN/c1-3-5-6-7-12(18-4-2)10-8-9-11(15)13(16)14(10)17/h8-9,12,18H,3-7H2,1-2H3
InChIKeyJJZVDMUYEQVZFR-UHFFFAOYSA-N
MW336.68 g/mol
LogP5.47
Rot. Bonds7

About 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine

1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine (PubChem CID 106764869) has the molecular formula C14H20BrClFN and a molecular weight of 336.68 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
PubChem CID106764869
Molecular FormulaC14H20BrClFN
Molecular Weight336.68 g/mol
Exact Mass335.05
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
SMILESCCCCCC(NCC)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H20BrClFN/c1-3-5-6-7-12(18-4-2)10-8-9-11(15)13(16)14(10)17/h8-9,12,18H,3-7H2,1-2H3
InChIKeyJJZVDMUYEQVZFR-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.68
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-chloro-2-fluorophenyl)-N-methylheptan-1-amine
CID 106764947
1-(4-bromo-3-chloro-2-fluorophenyl)hexan-1-ol
CID 106761382
1-(4-bromo-3-chloro-2-fluorophenyl)-3-cyclopentyl-N-ethylpropan-1-amine
CID 106764781
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-chlorophenyl)-N-ethylethanamine
CID 106762300
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-bromophenyl)-N-ethylethanamine
CID 106762284
1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine
CID 107515605
1-(4-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
CID 63417997
1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine
CID 106762753
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine
CID 106762446
1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine
CID 105398949
1-(3-bromo-2,6-difluorophenyl)-N-ethylheptan-1-amine
CID 106945022
1-(2,4-dibromophenyl)-N-ethylnonan-1-amine
CID 107945403

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine (CID 106764869) is 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine is CCCCCC(NCC)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine?
The InChIKey is JJZVDMUYEQVZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClFN/c1-3-5-6-7-12(18-4-2)10-8-9-11(15)13(16)14(10)17/h8-9,12,18H,3-7H2,1-2H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine?
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine has a molecular weight of 336.68 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine is sourced from PubChem (CID 106764869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).