(3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol

C10H12BrF2NO — CID 131483084

IUPAC(3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol
SMILESCc1ccc([C@H](N)C(F)(F)CO)c(Br)c1
InChIInChI=1S/C10H12BrF2NO/c1-6-2-3-7(8(11)4-6)9(14)10(12,13)5-15/h2-4,9,15H,5,14H2,1H3/t9-/m0/s1
InChIKeyRVDMTVZYPCGCJY-VIFPVBQESA-N
MW280.11 g/mol
LogP2.38
Rot. Bonds3

About (3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol

(3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol (PubChem CID 131483084) has the molecular formula C10H12BrF2NO and a molecular weight of 280.11 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol
PubChem CID131483084
Molecular FormulaC10H12BrF2NO
Molecular Weight280.11 g/mol
Exact Mass279.01
IUPAC Name(3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol
SMILESCc1ccc([C@H](N)C(F)(F)CO)c(Br)c1
InChIInChI=1S/C10H12BrF2NO/c1-6-2-3-7(8(11)4-6)9(14)10(12,13)5-15/h2-4,9,15H,5,14H2,1H3/t9-/m0/s1
InChIKeyRVDMTVZYPCGCJY-VIFPVBQESA-N
XLogP2.38
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol
CID 131503878
(3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247088
ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
CID 171240367
(2R,3R)-3-amino-3-(2-bromo-4-methylphenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171261701
(3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol
CID 171248012
bis(2-bromo-4-methylphenyl)methanamine
CID 139840771
(1R)-1-(2-bromo-4-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171221659
(3S)-3-amino-2,2-difluoro-3-(4-methylphenyl)propan-1-ol;hydrochloride
CID 171250401
(1R)-1-(2-bromo-4-methylphenyl)-2,2-difluoroethanamine
CID 130626598
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol
CID 131525992
(3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol
CID 171246073
(3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171244525

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol?
The IUPAC name of (3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol (CID 131483084) is (3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol is Cc1ccc([C@H](N)C(F)(F)CO)c(Br)c1.
What is the InChIKey of (3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol?
The InChIKey is RVDMTVZYPCGCJY-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12BrF2NO/c1-6-2-3-7(8(11)4-6)9(14)10(12,13)5-15/h2-4,9,15H,5,14H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol?
(3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol has a molecular weight of 280.11 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 131483084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).