2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride

C9H10ClF4NO2 — CID 171258866

IUPAC2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.N[C@H](CF)c1cccc(OC(F)(F)F)c1O
InChIInChI=1S/C9H9F4NO2.ClH/c10-4-6(14)5-2-1-3-7(8(5)15)16-9(11,12)13;/h1-3,6,15H,4,14H2;1H/t6-;/m1./s1
InChIKeySPKVMNVDNTUXCY-FYZOBXCZSA-N
MW275.63 g/mol
LogP2.68
Rot. Bonds3

About 2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride

2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride (PubChem CID 171258866) has the molecular formula C9H10ClF4NO2 and a molecular weight of 275.63 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride
PubChem CID171258866
Molecular FormulaC9H10ClF4NO2
Molecular Weight275.63 g/mol
Exact Mass275.03
IUPAC Name2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.N[C@H](CF)c1cccc(OC(F)(F)F)c1O
InChIInChI=1S/C9H9F4NO2.ClH/c10-4-6(14)5-2-1-3-7(8(5)15)16-9(11,12)13;/h1-3,6,15H,4,14H2;1H/t6-;/m1./s1
InChIKeySPKVMNVDNTUXCY-FYZOBXCZSA-N
XLogP2.68
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.63
LogP ≤ 52.68
H-Bond Donors ≤ 52
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-(trifluoromethoxy)phenol
CID 66514766
2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255504
3-amino-3-[2-hydroxy-3-(trifluoromethoxy)phenyl]propanamide
CID 170876399
2-[(1R)-1-amino-2-fluoroethyl]-6-ethoxyphenol;hydrochloride
CID 171235629
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255541
methyl (2S)-2-amino-2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171258855
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol
CID 171255546
3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol
CID 131172415
2-[(S)-amino(cyclobutyl)methyl]-6-(trifluoromethoxy)phenol
CID 171255529
2-amino-2-[2-(trifluoromethoxy)phenyl]ethanol
CID 61054424
2-[(1R)-1-aminopropyl]-6-ethoxyphenol;hydrochloride
CID 171216004
2-fluoro-6-(trifluoromethoxy)phenol
CID 68960936

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride (CID 171258866) is 2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride is Cl.N[C@H](CF)c1cccc(OC(F)(F)F)c1O.
What is the InChIKey of 2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride?
The InChIKey is SPKVMNVDNTUXCY-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H9F4NO2.ClH/c10-4-6(14)5-2-1-3-7(8(5)15)16-9(11,12)13;/h1-3,6,15H,4,14H2;1H/t6-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride?
2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride has a molecular weight of 275.63 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride is sourced from PubChem (CID 171258866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).