1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine

C15H22BrClFN — CID 105398949

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C15H22BrClFN/c1-3-5-6-7-8-15(19-4-2)11-9-13(17)12(16)10-14(11)18/h9-10,15,19H,3-8H2,1-2H3
InChIKeyQWZDFEVDGAIJTM-UHFFFAOYSA-N
MW350.70 g/mol
LogP5.86
Rot. Bonds8

About 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine

1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine (PubChem CID 105398949) has the molecular formula C15H22BrClFN and a molecular weight of 350.70 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine
PubChem CID105398949
Molecular FormulaC15H22BrClFN
Molecular Weight350.70 g/mol
Exact Mass349.06
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C15H22BrClFN/c1-3-5-6-7-8-15(19-4-2)11-9-13(17)12(16)10-14(11)18/h9-10,15,19H,3-8H2,1-2H3
InChIKeyQWZDFEVDGAIJTM-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.70
LogP ≤ 55.86
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_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine
CID 105399125
1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine
CID 105398979
1-(4-chloro-2,5-difluorophenyl)-N-ethylhexan-1-amine
CID 115837042
N-ethyl-1-(2,4,5-trifluorophenyl)nonan-1-amine
CID 103302785
N-ethyl-1-(2,4,5-trifluorophenyl)heptan-1-amine
CID 103302611
1-(4-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
CID 63417997
1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine
CID 115567420
1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine
CID 115832368
1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 105399185
1-(2,4-difluorophenyl)-N-ethylheptan-1-amine
CID 55185685
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
CID 106764869
1-bromo-4-(1-bromopentyl)-2-chloro-5-fluorobenzene
CID 105400041

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine (CID 105398949) is 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine is CCCCCCC(NCC)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine?
The InChIKey is QWZDFEVDGAIJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClFN/c1-3-5-6-7-8-15(19-4-2)11-9-13(17)12(16)10-14(11)18/h9-10,15,19H,3-8H2,1-2H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine?
1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine has a molecular weight of 350.70 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine is sourced from PubChem (CID 105398949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).