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

C16H24BrClFN — CID 105399125

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C16H24BrClFN/c1-3-5-6-7-8-16(20-9-4-2)12-10-14(18)13(17)11-15(12)19/h10-11,16,20H,3-9H2,1-2H3
InChIKeyDPVZKPWYQUAJTO-UHFFFAOYSA-N
MW364.73 g/mol
LogP6.25
Rot. Bonds9

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

1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine (PubChem CID 105399125) has the molecular formula C16H24BrClFN and a molecular weight of 364.73 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine
PubChem CID105399125
Molecular FormulaC16H24BrClFN
Molecular Weight364.73 g/mol
Exact Mass363.08
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C16H24BrClFN/c1-3-5-6-7-8-16(20-9-4-2)12-10-14(18)13(17)11-15(12)19/h10-11,16,20H,3-9H2,1-2H3
InChIKeyDPVZKPWYQUAJTO-UHFFFAOYSA-N
XLogP6.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.73
LogP ≤ 56.25
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-ethylheptan-1-amine
CID 105398949
1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 105399185
N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine
CID 103303022
N-propyl-1-(2,4,5-trifluorophenyl)hexan-1-amine
CID 103302863
1-(4-chloro-2,5-difluorophenyl)-N-propylpentan-1-amine
CID 115833076
1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine
CID 105398979
1-(2-bromo-4-chlorophenyl)-N-propylhexan-1-amine
CID 107992534
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 105399130
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 105399147
1-(4-chloro-2,5-difluorophenyl)-N-ethylhexan-1-amine
CID 115837042
1-bromo-4-(1-bromopentyl)-2-chloro-5-fluorobenzene
CID 105400041
1-(2,4-dibromophenyl)-N-propylheptan-1-amine
CID 107945392

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine (CID 105399125) is 1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine is CCCCCCC(NCCC)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine?
The InChIKey is DPVZKPWYQUAJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClFN/c1-3-5-6-7-8-16(20-9-4-2)12-10-14(18)13(17)11-15(12)19/h10-11,16,20H,3-9H2,1-2H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine?
1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine has a molecular weight of 364.73 g/mol, XLogP of 6.25, 9 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-propylheptan-1-amine is sourced from PubChem (CID 105399125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).