N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine

C17H19BrFN — CID 63452332

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCc1cc(F)ccc1Br
InChIInChI=1S/C17H19BrFN/c1-13(7-8-14-5-3-2-4-6-14)20-12-15-11-16(19)9-10-17(15)18/h2-6,9-11,13,20H,7-8,12H2,1H3
InChIKeyGHXRAEVDXLBHDI-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.70
Rot. Bonds6

About N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine

N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine (PubChem CID 63452332) has the molecular formula C17H19BrFN and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine
PubChem CID63452332
Molecular FormulaC17H19BrFN
Molecular Weight336.25 g/mol
Exact Mass335.07
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCc1cc(F)ccc1Br
InChIInChI=1S/C17H19BrFN/c1-13(7-8-14-5-3-2-4-6-14)20-12-15-11-16(19)9-10-17(15)18/h2-6,9-11,13,20H,7-8,12H2,1H3
InChIKeyGHXRAEVDXLBHDI-UHFFFAOYSA-N
XLogP4.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63452803
N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650
2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline
CID 107632948
N-[(3,5-difluorophenyl)methyl]-4-phenylbutan-2-amine
CID 115623663
1-(2-bromo-5-fluorophenyl)-N-ethyl-4-phenylbutan-2-amine
CID 63416964
(2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine
CID 97102271
(1R)-N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81380519
3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile
CID 61016435
N-[(2-bromo-5-fluorophenyl)methyl]-2-phenylpropan-1-amine
CID 63452893
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 66535562
2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol
CID 115951015
N-[(4,5-dibromofuran-2-yl)methyl]-4-phenylbutan-2-amine
CID 62084806

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine (CID 63452332) is N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine is CC(CCc1ccccc1)NCc1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine?
The InChIKey is GHXRAEVDXLBHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN/c1-13(7-8-14-5-3-2-4-6-14)20-12-15-11-16(19)9-10-17(15)18/h2-6,9-11,13,20H,7-8,12H2,1H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine has a molecular weight of 336.25 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 63452332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).