1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine

C15H14BrClFNO — CID 106762218

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine
SMILESNC(CCOc1ccccc1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C15H14BrClFNO/c16-12-7-6-11(15(18)14(12)17)13(19)8-9-20-10-4-2-1-3-5-10/h1-7,13H,8-9,19H2
InChIKeyLVBDEMWAKWCMJA-UHFFFAOYSA-N
MW358.64 g/mol
LogP4.71
Rot. Bonds5

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

1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine (PubChem CID 106762218) has the molecular formula C15H14BrClFNO and a molecular weight of 358.64 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine
PubChem CID106762218
Molecular FormulaC15H14BrClFNO
Molecular Weight358.64 g/mol
Exact Mass356.99
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine
SMILESNC(CCOc1ccccc1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C15H14BrClFNO/c16-12-7-6-11(15(18)14(12)17)13(19)8-9-20-10-4-2-1-3-5-10/h1-7,13H,8-9,19H2
InChIKeyLVBDEMWAKWCMJA-UHFFFAOYSA-N
XLogP4.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.64
LogP ≤ 54.71
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)-4-phenylbutan-1-amine
CID 106764641
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-chlorophenoxy)ethanamine
CID 106764386
1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine
CID 106764719
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine
CID 106762446
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2,6-difluorophenyl)ethanamine
CID 106764407
1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine
CID 84752996
(1S)-1-(4-chlorophenyl)-3-phenoxypropan-1-amine
CID 51889884
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-amine
CID 106762503
1-(5-fluoro-2-methylphenyl)-3-phenoxypropan-1-amine
CID 55134645
1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine
CID 106942398
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethoxyphenyl)-N-methylmethanamine
CID 106762224
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(3-chlorophenyl)sulfanylethanamine
CID 106762672

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine (CID 106762218) is 1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine is NC(CCOc1ccccc1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine?
The InChIKey is LVBDEMWAKWCMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNO/c16-12-7-6-11(15(18)14(12)17)13(19)8-9-20-10-4-2-1-3-5-10/h1-7,13H,8-9,19H2.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine?
1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine has a molecular weight of 358.64 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine is sourced from PubChem (CID 106762218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).