N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine

C16H17BrFNO — CID 79710112

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine
SMILESFc1cc(Br)cc(CNCCCOc2ccccc2)c1
InChIInChI=1S/C16H17BrFNO/c17-14-9-13(10-15(18)11-14)12-19-7-4-8-20-16-5-2-1-3-6-16/h1-3,5-6,9-11,19H,4,7-8,12H2
InChIKeyPZTGJVOJPMIFQL-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.15
Rot. Bonds7

About N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine

N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine (PubChem CID 79710112) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine
PubChem CID79710112
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine
SMILESFc1cc(Br)cc(CNCCCOc2ccccc2)c1
InChIInChI=1S/C16H17BrFNO/c17-14-9-13(10-15(18)11-14)12-19-7-4-8-20-16-5-2-1-3-6-16/h1-3,5-6,9-11,19H,4,7-8,12H2
InChIKeyPZTGJVOJPMIFQL-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 60691659
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
1-bromo-3-fluoro-5-(2-phenoxyethoxymethyl)benzene
CID 79701276
N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine
CID 79710180
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114505284
N-benzyl-4-(3-bromophenoxy)butan-1-amine
CID 2183434
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 79710629
3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103792435
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
3-(3-bromo-5-fluorophenoxy)-N-ethylpropan-1-amine
CID 81331914
N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine
CID 102835423

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine (CID 79710112) is N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine is Fc1cc(Br)cc(CNCCCOc2ccccc2)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine?
The InChIKey is PZTGJVOJPMIFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c17-14-9-13(10-15(18)11-14)12-19-7-4-8-20-16-5-2-1-3-6-16/h1-3,5-6,9-11,19H,4,7-8,12H2.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine has a molecular weight of 338.22 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 79710112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).