(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine

C10H12BrF2NO — CID 171313051

IUPAC(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine
SMILESCOc1ccc([C@@H](N)CC(F)F)cc1Br
InChIInChI=1S/C10H12BrF2NO/c1-15-9-3-2-6(4-7(9)11)8(14)5-10(12)13/h2-4,8,10H,5,14H2,1H3/t8-/m0/s1
InChIKeyUBEUAHNFUVJDRG-QMMMGPOBSA-N
MW280.11 g/mol
LogP3.11
Rot. Bonds4

About (1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine

(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine (PubChem CID 171313051) has the molecular formula C10H12BrF2NO and a molecular weight of 280.11 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine
PubChem CID171313051
Molecular FormulaC10H12BrF2NO
Molecular Weight280.11 g/mol
Exact Mass279.01
IUPAC Name(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine
SMILESCOc1ccc([C@@H](N)CC(F)F)cc1Br
InChIInChI=1S/C10H12BrF2NO/c1-15-9-3-2-6(4-7(9)11)8(14)5-10(12)13/h2-4,8,10H,5,14H2,1H3/t8-/m0/s1
InChIKeyUBEUAHNFUVJDRG-QMMMGPOBSA-N
XLogP3.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
(1S)-1-(3-bromo-4-methoxyphenyl)-2-methoxyethanamine
CID 95466503
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine
CID 114977597
(1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171205902
(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 131168095
(1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine
CID 131002328
1-(3-bromo-4-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanamine
CID 62553466
5-amino-5-(3-bromo-4-methoxyphenyl)-3-methylpentanamide
CID 62941286
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine?
The IUPAC name of (1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine (CID 171313051) is (1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine?
The canonical SMILES for (1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine is COc1ccc([C@@H](N)CC(F)F)cc1Br.
What is the InChIKey of (1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine?
The InChIKey is UBEUAHNFUVJDRG-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12BrF2NO/c1-15-9-3-2-6(4-7(9)11)8(14)5-10(12)13/h2-4,8,10H,5,14H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine?
(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine has a molecular weight of 280.11 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine is sourced from PubChem (CID 171313051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).