2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol

C9H9ClF3NO2 — CID 66515318

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol
SMILESN[C@H](CO)c1c(C(F)(F)F)ccc(Cl)c1O
InChIInChI=1S/C9H9ClF3NO2/c10-5-2-1-4(9(11,12)13)7(8(5)16)6(14)3-15/h1-2,6,15-16H,3,14H2/t6-/m1/s1
InChIKeyMCEZIMNLFZESJW-ZCFIWIBFSA-N
MW255.62 g/mol
LogP2.06
Rot. Bonds2

About 2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol

2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol (PubChem CID 66515318) has the molecular formula C9H9ClF3NO2 and a molecular weight of 255.62 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol
PubChem CID66515318
Molecular FormulaC9H9ClF3NO2
Molecular Weight255.62 g/mol
Exact Mass255.03
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol
SMILESN[C@H](CO)c1c(C(F)(F)F)ccc(Cl)c1O
InChIInChI=1S/C9H9ClF3NO2/c10-5-2-1-4(9(11,12)13)7(8(5)16)6(14)3-15/h1-2,6,15-16H,3,14H2/t6-/m1/s1
InChIKeyMCEZIMNLFZESJW-ZCFIWIBFSA-N
XLogP2.06
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 ≤ 52.06
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

2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259080
(2S)-2-amino-2-[2,6-bis(trifluoromethyl)phenyl]ethanol
CID 66515831
2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanol
CID 77129940
3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol
CID 84788286
(4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol
CID 171228882
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171228849
2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259092
2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 66517829
2-[(1R)-1-amino-2-hydroxyethyl]-6-chloro-3-nitrophenol
CID 131505079
2-[(1R)-1-amino-2-hydroxyethyl]-3-chloro-6-methylphenol
CID 66514115
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-3-chlorophenol
CID 130950779
2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 131292479

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol (CID 66515318) is 2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol is N[C@H](CO)c1c(C(F)(F)F)ccc(Cl)c1O.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol?
The InChIKey is MCEZIMNLFZESJW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H9ClF3NO2/c10-5-2-1-4(9(11,12)13)7(8(5)16)6(14)3-15/h1-2,6,15-16H,3,14H2/t6-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol?
2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol has a molecular weight of 255.62 g/mol, XLogP of 2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol is sourced from PubChem (CID 66515318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).