(3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride

C11H16BrClFNO — CID 171247688

IUPAC(3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1cc(F)cc(Br)c1.Cl
InChIInChI=1S/C11H15BrFNO.ClH/c1-11(2,6-15)10(14)7-3-8(12)5-9(13)4-7;/h3-5,10,15H,6,14H2,1-2H3;1H/t10-;/m0./s1
InChIKeyMBWQSGTYZHDZKB-PPHPATTJSA-N
MW312.61 g/mol
LogP3.03
Rot. Bonds3

About (3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride

(3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171247688) has the molecular formula C11H16BrClFNO and a molecular weight of 312.61 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171247688
Molecular FormulaC11H16BrClFNO
Molecular Weight312.61 g/mol
Exact Mass311.01
IUPAC Name(3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1cc(F)cc(Br)c1.Cl
InChIInChI=1S/C11H15BrFNO.ClH/c1-11(2,6-15)10(14)7-3-8(12)5-9(13)4-7;/h3-5,10,15H,6,14H2,1-2H3;1H/t10-;/m0./s1
InChIKeyMBWQSGTYZHDZKB-PPHPATTJSA-N
XLogP3.03
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.61
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171240971
(1R)-1-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130039777
(2R)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol
CID 66514747
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171239556
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256743
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253683
(3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171240426
(3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol
CID 131321140
(1R)-1-(3-bromo-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312309
(3R)-3-amino-3-(3,5-dichlorophenyl)-2,2-dimethylpropan-1-ol
CID 131396220
(2S)-2-(3-bromo-5-fluorophenyl)propan-1-ol
CID 118056013
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride
CID 171239147

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride (CID 171247688) is (3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride is CC(C)(CO)[C@@H](N)c1cc(F)cc(Br)c1.Cl.
What is the InChIKey of (3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is MBWQSGTYZHDZKB-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15BrFNO.ClH/c1-11(2,6-15)10(14)7-3-8(12)5-9(13)4-7;/h3-5,10,15H,6,14H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
(3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride has a molecular weight of 312.61 g/mol, XLogP of 3.03, 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-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171247688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).