2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine

C16H23BrClFN2 — CID 106762702

IUPAC2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine
SMILESCC(C)(C(N)c1ccc(Br)c(Cl)c1F)N1CCCCCC1
InChIInChI=1S/C16H23BrClFN2/c1-16(2,21-9-5-3-4-6-10-21)15(20)11-7-8-12(17)13(18)14(11)19/h7-8,15H,3-6,9-10,20H2,1-2H3
InChIKeyWIHQXFACYLZWET-UHFFFAOYSA-N
MW377.73 g/mol
LogP4.90
Rot. Bonds3

About 2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine

2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine (PubChem CID 106762702) has the molecular formula C16H23BrClFN2 and a molecular weight of 377.73 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine
PubChem CID106762702
Molecular FormulaC16H23BrClFN2
Molecular Weight377.73 g/mol
Exact Mass376.07
IUPAC Name2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine
SMILESCC(C)(C(N)c1ccc(Br)c(Cl)c1F)N1CCCCCC1
InChIInChI=1S/C16H23BrClFN2/c1-16(2,21-9-5-3-4-6-10-21)15(20)11-7-8-12(17)13(18)14(11)19/h7-8,15H,3-6,9-10,20H2,1-2H3
InChIKeyWIHQXFACYLZWET-UHFFFAOYSA-N
XLogP4.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.73
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-chloro-2-fluorophenyl)-N,2-dimethyl-2-pyrrolidin-1-ylpropan-1-amine
CID 106762696
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methyl-2-morpholin-4-ylpropan-1-ol
CID 106762078
1-(4-bromo-3-chloro-2-fluorophenyl)-2-N,2-N-diethyl-2-methylpropane-1,2-diamine
CID 106762692
1-(2-bromo-6-chlorophenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-amine
CID 114269048
(4-bromo-3-chloro-2-fluorophenyl)-(1-pyrrolidin-1-ylcyclopentyl)methanamine
CID 106762721
2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine
CID 79050777
1-(3,5-difluorophenyl)-2-methyl-2-piperidin-1-ylpropan-1-amine
CID 79045322
1-(2,5-dichlorophenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-amine
CID 79055718
1-(3-bromo-2-fluorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-amine
CID 106645806
2-(azepan-1-yl)-1-(3-fluorophenyl)-2-methylpropan-1-amine
CID 79051086
1-(3-fluoro-5-methylphenyl)-2-methyl-2-piperidin-1-ylpropan-1-amine
CID 79703609
1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine
CID 106762589

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine?
The IUPAC name of 2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine (CID 106762702) is 2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine is CC(C)(C(N)c1ccc(Br)c(Cl)c1F)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine?
The InChIKey is WIHQXFACYLZWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrClFN2/c1-16(2,21-9-5-3-4-6-10-21)15(20)11-7-8-12(17)13(18)14(11)19/h7-8,15H,3-6,9-10,20H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine?
2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine has a molecular weight of 377.73 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 106762702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).