1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine

C16H16BrF2NO — CID 115818090

IUPAC1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine
SMILESCOc1ccc(CC(N)Cc2ccc(F)c(F)c2)cc1Br
InChIInChI=1S/C16H16BrF2NO/c1-21-16-5-3-10(8-13(16)17)6-12(20)7-11-2-4-14(18)15(19)9-11/h2-5,8-9,12H,6-7,20H2,1H3
InChIKeyXMBBCTSIPRCMIL-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.85
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine

1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine (PubChem CID 115818090) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine
PubChem CID115818090
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine
SMILESCOc1ccc(CC(N)Cc2ccc(F)c(F)c2)cc1Br
InChIInChI=1S/C16H16BrF2NO/c1-21-16-5-3-10(8-13(16)17)6-12(20)7-11-2-4-14(18)15(19)9-11/h2-5,8-9,12H,6-7,20H2,1H3
InChIKeyXMBBCTSIPRCMIL-UHFFFAOYSA-N
XLogP3.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-amine
CID 62899973
1-(3-bromo-4-methoxyphenyl)-3-propan-2-yloxypropan-2-amine
CID 105110880
1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine
CID 115817712
1-(3-bromo-4-methoxyphenyl)nonan-2-amine
CID 115818004
1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-amine
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1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine
CID 116661239
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
1-(3-fluoro-4-methoxyphenyl)-3-pyridin-4-ylpropan-2-amine
CID 62605642
1-(3-bromo-4-methoxyphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
CID 107885311
1-(3-bromo-4-methoxyphenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-amine
CID 62797223
2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 102548362
1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)propan-2-amine
CID 62604498

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine (CID 115818090) is 1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine is COc1ccc(CC(N)Cc2ccc(F)c(F)c2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine?
The InChIKey is XMBBCTSIPRCMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-21-16-5-3-10(8-13(16)17)6-12(20)7-11-2-4-14(18)15(19)9-11/h2-5,8-9,12H,6-7,20H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine?
1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine has a molecular weight of 356.21 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine is sourced from PubChem (CID 115818090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).