4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol

C9H9ClF3NO2 — CID 171261786

IUPAC4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol
SMILESN[C@H](c1ccc(O)c(Cl)c1)[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H9ClF3NO2/c10-5-3-4(1-2-6(5)15)7(14)8(16)9(11,12)13/h1-3,7-8,15-16H,14H2/t7-,8-/m1/s1
InChIKeyLSQPDULGSMVFDV-HTQZYQBOSA-N
MW255.62 g/mol
LogP1.97
Rot. Bonds2

About 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol

4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol (PubChem CID 171261786) has the molecular formula C9H9ClF3NO2 and a molecular weight of 255.62 g/mol. Its IUPAC name is 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol.

Molecular Properties

Compound Name4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol
PubChem CID171261786
Molecular FormulaC9H9ClF3NO2
Molecular Weight255.62 g/mol
Exact Mass255.03
IUPAC Name4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol
SMILESN[C@H](c1ccc(O)c(Cl)c1)[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H9ClF3NO2/c10-5-3-4(1-2-6(5)15)7(14)8(16)9(11,12)13/h1-3,7-8,15-16H,14H2/t7-,8-/m1/s1
InChIKeyLSQPDULGSMVFDV-HTQZYQBOSA-N
XLogP1.97
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R,2S)-1-amino-2-hydroxypropyl]-2-chlorophenol
CID 131030201
(2R,3R)-3-amino-3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 131607985
5-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-methoxyphenol
CID 171160755
2-chloro-4-(2,2-difluoro-1-hydroxyethyl)phenol
CID 80605831
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride
CID 171162014
4-[(1S)-1-amino-3,3-difluoropropyl]-2-chlorophenol;hydrochloride
CID 171312952
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171265714
4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2-chlorophenol
CID 171261781
4-[(1S)-1-amino-2-hydroxyethyl]-2-chlorophenol
CID 55277962
(2S,3S)-3-amino-1,1,1-trifluoro-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 171161829
(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171162207

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol?
The IUPAC name of 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol (CID 171261786) is 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol.
What is the SMILES notation for 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol?
The canonical SMILES for 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol is N[C@H](c1ccc(O)c(Cl)c1)[C@@H](O)C(F)(F)F.
What is the InChIKey of 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol?
The InChIKey is LSQPDULGSMVFDV-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H9ClF3NO2/c10-5-3-4(1-2-6(5)15)7(14)8(16)9(11,12)13/h1-3,7-8,15-16H,14H2/t7-,8-/m1/s1.
What are the key properties of 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol?
4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol has a molecular weight of 255.62 g/mol, XLogP of 1.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol is sourced from PubChem (CID 171261786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).