1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol

C12H16ClF2NO — CID 164873090

IUPAC1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESC[C@@H](N)c1cccc(C(F)(F)C(C)(C)O)c1Cl
InChIInChI=1S/C12H16ClF2NO/c1-7(16)8-5-4-6-9(10(8)13)12(14,15)11(2,3)17/h4-7,17H,16H2,1-3H3/t7-/m1/s1
InChIKeyWFCQIMCWXJWJCT-SSDOTTSWSA-N
MW263.72 g/mol
LogP3.22
Rot. Bonds3

About 1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol

1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 164873090) has the molecular formula C12H16ClF2NO and a molecular weight of 263.72 g/mol. Its IUPAC name is 1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID164873090
Molecular FormulaC12H16ClF2NO
Molecular Weight263.72 g/mol
Exact Mass263.09
IUPAC Name1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESC[C@@H](N)c1cccc(C(F)(F)C(C)(C)O)c1Cl
InChIInChI=1S/C12H16ClF2NO/c1-7(16)8-5-4-6-9(10(8)13)12(14,15)11(2,3)17/h4-7,17H,16H2,1-3H3/t7-/m1/s1
InChIKeyWFCQIMCWXJWJCT-SSDOTTSWSA-N
XLogP3.22
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-3-(trifluoromethyl)phenyl]ethanamine
CID 78001930
(1R)-1-[2-chloro-3-(difluoromethyl)phenyl]ethanamine
CID 155687240
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242808
(1R,2S)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263985
(1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171269660
1-(2,3-dichlorophenyl)ethanamine chloride
CID 51371192
(1R)-1-(3-bromo-2-chlorophenyl)ethanamine
CID 121347621
(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171209424
(2R,3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171263988
2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 138750754
(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid
CID 129389983
3-amino-2-(2,3-dichlorophenyl)butan-2-ol
CID 130574322

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol (CID 164873090) is 1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol is C[C@@H](N)c1cccc(C(F)(F)C(C)(C)O)c1Cl.
What is the InChIKey of 1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is WFCQIMCWXJWJCT-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H16ClF2NO/c1-7(16)8-5-4-6-9(10(8)13)12(14,15)11(2,3)17/h4-7,17H,16H2,1-3H3/t7-/m1/s1.
What are the key properties of 1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 263.72 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-1-aminoethyl]-2-chlorophenyl]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 164873090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).