(3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol

C9H10Br2F2N2O — CID 171246073

IUPAC(3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol
SMILESNc1c(Br)cc(Br)cc1[C@H](N)C(F)(F)CO
InChIInChI=1S/C9H10Br2F2N2O/c10-4-1-5(7(14)6(11)2-4)8(15)9(12,13)3-16/h1-2,8,16H,3,14-15H2/t8-/m0/s1
InChIKeyOZKGCMBYTQYEFJ-QMMMGPOBSA-N
MW360.00 g/mol
LogP2.42
Rot. Bonds3

About (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol

(3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol (PubChem CID 171246073) has the molecular formula C9H10Br2F2N2O and a molecular weight of 360.00 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol
PubChem CID171246073
Molecular FormulaC9H10Br2F2N2O
Molecular Weight360.00 g/mol
Exact Mass357.91
IUPAC Name(3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol
SMILESNc1c(Br)cc(Br)cc1[C@H](N)C(F)(F)CO
InChIInChI=1S/C9H10Br2F2N2O/c10-4-1-5(7(14)6(11)2-4)8(15)9(12,13)3-16/h1-2,8,16H,3,14-15H2/t8-/m0/s1
InChIKeyOZKGCMBYTQYEFJ-QMMMGPOBSA-N
XLogP2.42
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.00
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromo-6-fluorophenol
CID 131342980
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol
CID 131525992
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171246509
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol;hydrochloride
CID 171239039
(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171190431
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate
CID 171246062
(3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol
CID 131483084
2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline
CID 131035663
(3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171244525
(3R)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171240971
2-[(1S)-1-aminopropyl]-4,6-dibromoaniline
CID 130700951
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171254342

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol?
The IUPAC name of (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol (CID 171246073) is (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol is Nc1c(Br)cc(Br)cc1[C@H](N)C(F)(F)CO.
What is the InChIKey of (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol?
The InChIKey is OZKGCMBYTQYEFJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10Br2F2N2O/c10-4-1-5(7(14)6(11)2-4)8(15)9(12,13)3-16/h1-2,8,16H,3,14-15H2/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol?
(3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol has a molecular weight of 360.00 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 171246073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).