N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine

C16H16BrClFN — CID 79708953

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
SMILESFc1cc(Br)cc(CNC(CCl)Cc2ccccc2)c1
InChIInChI=1S/C16H16BrClFN/c17-14-6-13(7-15(19)9-14)11-20-16(10-18)8-12-4-2-1-3-5-12/h1-7,9,16,20H,8,10-11H2
InChIKeyOLYXXUNLMGKAKT-UHFFFAOYSA-N
MW356.67 g/mol
LogP4.53
Rot. Bonds6

About N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine

N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine (PubChem CID 79708953) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
PubChem CID79708953
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
SMILESFc1cc(Br)cc(CNC(CCl)Cc2ccccc2)c1
InChIInChI=1S/C16H16BrClFN/c17-14-6-13(7-15(19)9-14)11-20-16(10-18)8-12-4-2-1-3-5-12/h1-7,9,16,20H,8,10-11H2
InChIKeyOLYXXUNLMGKAKT-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.67
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[(3-fluorophenyl)methyl]-3-phenylpropan-2-amine
CID 65025476
N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine
CID 79710487
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine
CID 79708710
1-chloro-N-[(3-chlorophenyl)methyl]-3-phenylpropan-2-amine
CID 65025931
N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 65026156
3-fluoro-5-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 104922782
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine
CID 65025532
N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 65025817
2-[(3-bromo-5-fluorophenyl)methylamino]butan-1-ol
CID 79710759
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-(3-fluorophenyl)propan-2-amine
CID 79699790
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 79697830
1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene
CID 79711318

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine (CID 79708953) is N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine is Fc1cc(Br)cc(CNC(CCl)Cc2ccccc2)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine?
The InChIKey is OLYXXUNLMGKAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c17-14-6-13(7-15(19)9-14)11-20-16(10-18)8-12-4-2-1-3-5-12/h1-7,9,16,20H,8,10-11H2.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine has a molecular weight of 356.67 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine is sourced from PubChem (CID 79708953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).