2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol

C8H6ClF4NO — CID 66511183

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol
SMILESN[C@@H](c1cc(F)c(Cl)cc1O)C(F)(F)F
InChIInChI=1S/C8H6ClF4NO/c9-4-2-6(15)3(1-5(4)10)7(14)8(11,12)13/h1-2,7,15H,14H2/t7-/m0/s1
InChIKeyTWNAOTFVUDTGJG-ZETCQYMHSA-N
MW243.59 g/mol
LogP2.75
Rot. Bonds1

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol (PubChem CID 66511183) has the molecular formula C8H6ClF4NO and a molecular weight of 243.59 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol
PubChem CID66511183
Molecular FormulaC8H6ClF4NO
Molecular Weight243.59 g/mol
Exact Mass243.01
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol
SMILESN[C@@H](c1cc(F)c(Cl)cc1O)C(F)(F)F
InChIInChI=1S/C8H6ClF4NO/c9-4-2-6(15)3(1-5(4)10)7(14)8(11,12)13/h1-2,7,15H,14H2/t7-/m0/s1
InChIKeyTWNAOTFVUDTGJG-ZETCQYMHSA-N
XLogP2.75
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.59
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-5-methylphenol
CID 66511370
2-[(1R)-1-amino-2-methylpropyl]-5-chloro-4-fluorophenol
CID 130699208
2-amino-2-(4-chloro-5-fluoro-2-hydroxyphenyl)acetic acid
CID 77128675
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
CID 66511072
4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol
CID 77128281
2-[(1R)-1-amino-2,2,2-trifluoroethyl]benzene-1,4-diol
CID 66510904
(1R)-1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240921
2-(1-amino-2-hydroxyethyl)-4-chloro-5-fluorophenol
CID 77129858
4-chloro-2-(difluoromethyl)-5-fluorophenol
CID 84667188
2,5-dichloro-4-fluorophenol
CID 3535760
(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine
CID 56971915
(1S)-1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171247942

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol (CID 66511183) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol is N[C@@H](c1cc(F)c(Cl)cc1O)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol?
The InChIKey is TWNAOTFVUDTGJG-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6ClF4NO/c9-4-2-6(15)3(1-5(4)10)7(14)8(11,12)13/h1-2,7,15H,14H2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol has a molecular weight of 243.59 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol is sourced from PubChem (CID 66511183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).