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

C9H9ClF5NO — CID 171259092

IUPAC2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
SMILESCl.N[C@H](CF)c1c(C(F)(F)F)ccc(F)c1O
InChIInChI=1S/C9H8F5NO.ClH/c10-3-6(15)7-4(9(12,13)14)1-2-5(11)8(7)16;/h1-2,6,16H,3,15H2;1H/t6-;/m1./s1
InChIKeyAMUSGLKJFHLLNZ-FYZOBXCZSA-N
MW277.62 g/mol
LogP2.94
Rot. Bonds2

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

2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride (PubChem CID 171259092) has the molecular formula C9H9ClF5NO and a molecular weight of 277.62 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
PubChem CID171259092
Molecular FormulaC9H9ClF5NO
Molecular Weight277.62 g/mol
Exact Mass277.03
IUPAC Name2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
SMILESCl.N[C@H](CF)c1c(C(F)(F)F)ccc(F)c1O
InChIInChI=1S/C9H8F5NO.ClH/c10-3-6(15)7-4(9(12,13)14)1-2-5(11)8(7)16;/h1-2,6,16H,3,15H2;1H/t6-;/m1./s1
InChIKeyAMUSGLKJFHLLNZ-FYZOBXCZSA-N
XLogP2.94
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.62
LogP ≤ 52.94
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-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259080
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
methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171255740
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 171259118
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253539
2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171255758
ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255743
2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol
CID 66515318
2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171259060
2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255695

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride (CID 171259092) is 2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride is Cl.N[C@H](CF)c1c(C(F)(F)F)ccc(F)c1O.
What is the InChIKey of 2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is AMUSGLKJFHLLNZ-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H8F5NO.ClH/c10-3-6(15)7-4(9(12,13)14)1-2-5(11)8(7)16;/h1-2,6,16H,3,15H2;1H/t6-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 277.62 g/mol, XLogP of 2.94, 2 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-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 171259092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).