2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride

C9H10ClF4NO2 — CID 171259080

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
SMILESCl.N[C@H](CO)c1c(C(F)(F)F)ccc(F)c1O
InChIInChI=1S/C9H9F4NO2.ClH/c10-5-2-1-4(9(11,12)13)7(8(5)16)6(14)3-15;/h1-2,6,15-16H,3,14H2;1H/t6-;/m1./s1
InChIKeyUKRQPSYUCDHYFJ-FYZOBXCZSA-N
MW275.63 g/mol
LogP1.96
Rot. Bonds2

About 2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride

2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride (PubChem CID 171259080) has the molecular formula C9H10ClF4NO2 and a molecular weight of 275.63 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
PubChem CID171259080
Molecular FormulaC9H10ClF4NO2
Molecular Weight275.63 g/mol
Exact Mass275.03
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
SMILESCl.N[C@H](CO)c1c(C(F)(F)F)ccc(F)c1O
InChIInChI=1S/C9H9F4NO2.ClH/c10-5-2-1-4(9(11,12)13)7(8(5)16)6(14)3-15;/h1-2,6,15-16H,3,14H2;1H/t6-;/m1./s1
InChIKeyUKRQPSYUCDHYFJ-FYZOBXCZSA-N
XLogP1.96
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.63
LogP ≤ 51.96
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-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259092
2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 66517829
2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 131292479
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259131
2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol
CID 66515318
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 171259118
methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171255740
2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanol
CID 77129940
(2S)-2-amino-2-[2,6-bis(trifluoromethyl)phenyl]ethanol
CID 66515831
2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171255758
2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 91646208
2-[(1R)-1-amino-2-hydroxyethyl]-6-(trifluoromethyl)phenol
CID 66514473

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride (CID 171259080) is 2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride is Cl.N[C@H](CO)c1c(C(F)(F)F)ccc(F)c1O.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is UKRQPSYUCDHYFJ-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H9F4NO2.ClH/c10-5-2-1-4(9(11,12)13)7(8(5)16)6(14)3-15;/h1-2,6,15-16H,3,14H2;1H/t6-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 275.63 g/mol, XLogP of 1.96, 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-fluoro-3-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 171259080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).