(3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol

C9H8BrF4NO — CID 131392243

IUPAC(3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol
SMILESN[C@H](c1c(F)ccc(Br)c1F)C(F)(F)CO
InChIInChI=1S/C9H8BrF4NO/c10-4-1-2-5(11)6(7(4)12)8(15)9(13,14)3-16/h1-2,8,16H,3,15H2/t8-/m1/s1
InChIKeyQCYGWGDHDCICHX-MRVPVSSYSA-N
MW302.06 g/mol
LogP2.35
Rot. Bonds3

About (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol

(3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol (PubChem CID 131392243) has the molecular formula C9H8BrF4NO and a molecular weight of 302.06 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol
PubChem CID131392243
Molecular FormulaC9H8BrF4NO
Molecular Weight302.06 g/mol
Exact Mass300.97
IUPAC Name(3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol
SMILESN[C@H](c1c(F)ccc(Br)c1F)C(F)(F)CO
InChIInChI=1S/C9H8BrF4NO/c10-4-1-2-5(11)6(7(4)12)8(15)9(13,14)3-16/h1-2,8,16H,3,15H2/t8-/m1/s1
InChIKeyQCYGWGDHDCICHX-MRVPVSSYSA-N
XLogP2.35
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.06
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-3-(2,6-difluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241028
(3S)-3-amino-3-(3-bromo-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171247629
(3R)-3-amino-2,2-difluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol
CID 171243144
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol
CID 131491160
(1S)-1-amino-1-(3-bromo-2,6-difluorophenyl)propan-2-ol
CID 130612106
3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262
1-(3-bromo-2,6-difluorophenyl)-2-ethyl-2-N,2-N-dimethylbutane-1,2-diamine
CID 106942739
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171246509
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 171259118
(3S)-3-amino-3-(2-chloro-6-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171246333
(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251594
(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171248107

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol?
The IUPAC name of (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol (CID 131392243) is (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol.
What is the SMILES notation for (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol?
The canonical SMILES for (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol is N[C@H](c1c(F)ccc(Br)c1F)C(F)(F)CO.
What is the InChIKey of (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol?
The InChIKey is QCYGWGDHDCICHX-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8BrF4NO/c10-4-1-2-5(11)6(7(4)12)8(15)9(13,14)3-16/h1-2,8,16H,3,15H2/t8-/m1/s1.
What are the key properties of (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol?
(3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol has a molecular weight of 302.06 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 131392243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).