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

C8H7F4NO — CID 66511072

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
SMILESN[C@@H](c1ccc(F)cc1O)C(F)(F)F
InChIInChI=1S/C8H7F4NO/c9-4-1-2-5(6(14)3-4)7(13)8(10,11)12/h1-3,7,14H,13H2/t7-/m0/s1
InChIKeyBGQVLARQPKVMMK-ZETCQYMHSA-N
MW209.14 g/mol
LogP2.09
Rot. Bonds1

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

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol (PubChem CID 66511072) has the molecular formula C8H7F4NO and a molecular weight of 209.14 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
PubChem CID66511072
Molecular FormulaC8H7F4NO
Molecular Weight209.14 g/mol
Exact Mass209.05
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
SMILESN[C@@H](c1ccc(F)cc1O)C(F)(F)F
InChIInChI=1S/C8H7F4NO/c9-4-1-2-5(6(14)3-4)7(13)8(10,11)12/h1-3,7,14H,13H2/t7-/m0/s1
InChIKeyBGQVLARQPKVMMK-ZETCQYMHSA-N
XLogP2.09
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.14
LogP ≤ 52.09
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-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol
CID 66512553
2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
CID 77127813
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethanamine
CID 51358639
(1S)-1-[2-(difluoromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanamine
CID 66511138
(1S)-2,2,2-trifluoro-1-(4-fluoro-2-iodophenyl)ethanamine
CID 66512623
(1R)-2,2,2-trifluoro-1-(4-fluoro-2-methylphenyl)ethanamine
CID 56971906
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid
CID 66511169
(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171242667
2-[(1S)-1-amino-2,2,2-trifluoroethyl]phenol
CID 66510923
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol
CID 55277980

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol (CID 66511072) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol is N[C@@H](c1ccc(F)cc1O)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol?
The InChIKey is BGQVLARQPKVMMK-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H7F4NO/c9-4-1-2-5(6(14)3-4)7(13)8(10,11)12/h1-3,7,14H,13H2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol has a molecular weight of 209.14 g/mol, XLogP of 2.09, 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-fluorophenol is sourced from PubChem (CID 66511072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).