(1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride

C9H8ClF6NO — CID 171251769

IUPAC(1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
SMILESCl.N[C@@H](c1cc(OC(F)(F)F)ccc1F)C(F)F
InChIInChI=1S/C9H7F6NO.ClH/c10-6-2-1-4(17-9(13,14)15)3-5(6)7(16)8(11)12;/h1-3,7-8H,16H2;1H/t7-;/m0./s1
InChIKeyWUBKLCNVAWFPAF-FJXQXJEOSA-N
MW295.61 g/mol
LogP3.41
Rot. Bonds3

About (1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride

(1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride (PubChem CID 171251769) has the molecular formula C9H8ClF6NO and a molecular weight of 295.61 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
PubChem CID171251769
Molecular FormulaC9H8ClF6NO
Molecular Weight295.61 g/mol
Exact Mass295.02
IUPAC Name(1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
SMILESCl.N[C@@H](c1cc(OC(F)(F)F)ccc1F)C(F)F
InChIInChI=1S/C9H7F6NO.ClH/c10-6-2-1-4(17-9(13,14)15)3-5(6)7(16)8(11)12;/h1-3,7-8H,16H2;1H/t7-;/m0./s1
InChIKeyWUBKLCNVAWFPAF-FJXQXJEOSA-N
XLogP3.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.61
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-3-amino-1,1,1-trifluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171266107
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171271754
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine
CID 171251766
(1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride
CID 171312744
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171251779
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 171216217
(1R)-3,3,3-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 171216239
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 171216225
(1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171266117
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171216230
(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine
CID 171235861
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-methylpentan-1-amine
CID 171216263

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride?
The IUPAC name of (1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride (CID 171251769) is (1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride is Cl.N[C@@H](c1cc(OC(F)(F)F)ccc1F)C(F)F.
What is the InChIKey of (1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride?
The InChIKey is WUBKLCNVAWFPAF-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H7F6NO.ClH/c10-6-2-1-4(17-9(13,14)15)3-5(6)7(16)8(11)12;/h1-3,7-8H,16H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride?
(1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride has a molecular weight of 295.61 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 171251769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).