2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride

C9H10Cl2F3NO2 — CID 171162014

IUPAC2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride
SMILESCl.N[C@@H](c1cc(Cl)ccc1O)[C@H](O)C(F)(F)F
InChIInChI=1S/C9H9ClF3NO2.ClH/c10-4-1-2-6(15)5(3-4)7(14)8(16)9(11,12)13;/h1-3,7-8,15-16H,14H2;1H/t7-,8-;/m0./s1
InChIKeyRQXVFLMGJHJPLI-WSZWBAFRSA-N
MW292.08 g/mol
LogP2.39
Rot. Bonds2

About 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride

2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride (PubChem CID 171162014) has the molecular formula C9H10Cl2F3NO2 and a molecular weight of 292.08 g/mol. Its IUPAC name is 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride
PubChem CID171162014
Molecular FormulaC9H10Cl2F3NO2
Molecular Weight292.08 g/mol
Exact Mass291.00
IUPAC Name2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride
SMILESCl.N[C@@H](c1cc(Cl)ccc1O)[C@H](O)C(F)(F)F
InChIInChI=1S/C9H9ClF3NO2.ClH/c10-4-1-2-6(15)5(3-4)7(14)8(16)9(11,12)13;/h1-3,7-8,15-16H,14H2;1H/t7-,8-;/m0./s1
InChIKeyRQXVFLMGJHJPLI-WSZWBAFRSA-N
XLogP2.39
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.08
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-amino-3-(2,4-dichlorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171162634
(2R,3R)-3-amino-3-(4-chloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171159862
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride
CID 171161014
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride
CID 171237545
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171264169
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171269844
(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol
CID 171270878
4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-chlorophenol
CID 171261786
(2R,3R)-3-amino-3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 131607985
2-(1-aminoethyl)-4-chlorophenol;hydrochloride
CID 146014077
(2R,3R)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171265661
2-[(1R)-1-amino-2,2-dimethylpropyl]-4-chlorophenol
CID 131224816

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride?
The IUPAC name of 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride (CID 171162014) is 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride?
The canonical SMILES for 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride is Cl.N[C@@H](c1cc(Cl)ccc1O)[C@H](O)C(F)(F)F.
What is the InChIKey of 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride?
The InChIKey is RQXVFLMGJHJPLI-WSZWBAFRSA-N. The full InChI is InChI=1S/C9H9ClF3NO2.ClH/c10-4-1-2-6(15)5(3-4)7(14)8(16)9(11,12)13;/h1-3,7-8,15-16H,14H2;1H/t7-,8-;/m0./s1.
What are the key properties of 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride?
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride has a molecular weight of 292.08 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride is sourced from PubChem (CID 171162014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).