(3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride

C12H18Cl2FNO — CID 171249442

IUPAC(3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCc1ccc(Cl)c([C@H](N)C(C)(C)CO)c1F.Cl
InChIInChI=1S/C12H17ClFNO.ClH/c1-7-4-5-8(13)9(10(7)14)11(15)12(2,3)6-16;/h4-5,11,16H,6,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyXIUWZSHFLTVCRI-MERQFXBCSA-N
MW282.19 g/mol
LogP3.23
Rot. Bonds3

About (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride

(3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171249442) has the molecular formula C12H18Cl2FNO and a molecular weight of 282.19 g/mol. Its IUPAC name is (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171249442
Molecular FormulaC12H18Cl2FNO
Molecular Weight282.19 g/mol
Exact Mass281.07
IUPAC Name(3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCc1ccc(Cl)c([C@H](N)C(C)(C)CO)c1F.Cl
InChIInChI=1S/C12H17ClFNO.ClH/c1-7-4-5-8(13)9(10(7)14)11(15)12(2,3)6-16;/h4-5,11,16H,6,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyXIUWZSHFLTVCRI-MERQFXBCSA-N
XLogP3.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 171243899
(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171249436
(3R)-3-amino-3-(2,6-dichlorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171245495
(3R)-3-amino-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethylpropan-1-ol
CID 131566185
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253555
(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251594
(3R)-3-amino-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)propan-1-ol;hydrochloride
CID 171249917
(3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131397934
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209149
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol
CID 131491216
(3R)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247074
(3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol
CID 131408123

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride (CID 171249442) is (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride is Cc1ccc(Cl)c([C@H](N)C(C)(C)CO)c1F.Cl.
What is the InChIKey of (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is XIUWZSHFLTVCRI-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17ClFNO.ClH/c1-7-4-5-8(13)9(10(7)14)11(15)12(2,3)6-16;/h4-5,11,16H,6,15H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
(3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride has a molecular weight of 282.19 g/mol, XLogP of 3.23, 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-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171249442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).