(1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride

C9H8ClF6NO — CID 171249788

IUPAC(1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
SMILESCl.N[C@@H](c1ccccc1OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7F6NO.ClH/c10-8(11,12)7(16)5-3-1-2-4-6(5)17-9(13,14)15;/h1-4,7H,16H2;1H/t7-;/m0./s1
InChIKeyJXSGPXIXFOGYAS-FJXQXJEOSA-N
MW295.61 g/mol
LogP3.57
Rot. Bonds2

About (1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride

(1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride (PubChem CID 171249788) has the molecular formula C9H8ClF6NO and a molecular weight of 295.61 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
PubChem CID171249788
Molecular FormulaC9H8ClF6NO
Molecular Weight295.61 g/mol
Exact Mass295.02
IUPAC Name(1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
SMILESCl.N[C@@H](c1ccccc1OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7F6NO.ClH/c10-8(11,12)7(16)5-3-1-2-4-6(5)17-9(13,14)15;/h1-4,7H,16H2;1H/t7-;/m0./s1
InChIKeyJXSGPXIXFOGYAS-FJXQXJEOSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171243055
(1S)-1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171250237
(1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride
CID 171229687
2-amino-2-[2-(trifluoromethoxy)phenyl]ethanol
CID 61054424
methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 118797641
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 73424692
(2-iodophenyl)-[2-(trifluoromethoxy)phenyl]methanamine
CID 115850885
(3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
CID 171260087
2-[(1S)-1-amino-2,2,2-trifluoroethyl]phenol
CID 66510923
O-[2-(trifluoromethoxy)phenyl]hydroxylamine;hydrochloride
CID 162421871
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol
CID 55277980

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride?
The IUPAC name of (1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride (CID 171249788) is (1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride is Cl.N[C@@H](c1ccccc1OC(F)(F)F)C(F)(F)F.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride?
The InChIKey is JXSGPXIXFOGYAS-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H7F6NO.ClH/c10-8(11,12)7(16)5-3-1-2-4-6(5)17-9(13,14)15;/h1-4,7H,16H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride?
(1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride has a molecular weight of 295.61 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 171249788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).