(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride

C9H7ClF7N — CID 171249579

IUPAC(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride
SMILESCl.N[C@@H](c1cc(C(F)(F)F)ccc1F)C(F)(F)F
InChIInChI=1S/C9H6F7N.ClH/c10-6-2-1-4(8(11,12)13)3-5(6)7(17)9(14,15)16;/h1-3,7H,17H2;1H/t7-;/m0./s1
InChIKeyJEYHGRPOMPLICB-FJXQXJEOSA-N
MW297.60 g/mol
LogP3.83
Rot. Bonds1

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

(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride (PubChem CID 171249579) has the molecular formula C9H7ClF7N and a molecular weight of 297.60 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride
PubChem CID171249579
Molecular FormulaC9H7ClF7N
Molecular Weight297.60 g/mol
Exact Mass297.02
IUPAC Name(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride
SMILESCl.N[C@@H](c1cc(C(F)(F)F)ccc1F)C(F)(F)F
InChIInChI=1S/C9H6F7N.ClH/c10-6-2-1-4(8(11,12)13)3-5(6)7(17)9(14,15)16;/h1-3,7H,17H2;1H/t7-;/m0./s1
InChIKeyJEYHGRPOMPLICB-FJXQXJEOSA-N
XLogP3.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171242848
(3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171242854
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 28501880
(1R)-3,3,3-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171209536
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512665
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171209518
(1R)-2,2,2-trifluoro-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 171242886
(1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 171237792
(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171229157
(S)-cyclohexyl-[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171229145
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171209520
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine
CID 171251766

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The IUPAC name of (1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride (CID 171249579) is (1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride is Cl.N[C@@H](c1cc(C(F)(F)F)ccc1F)C(F)(F)F.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The InChIKey is JEYHGRPOMPLICB-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H6F7N.ClH/c10-6-2-1-4(8(11,12)13)3-5(6)7(17)9(14,15)16;/h1-3,7H,17H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride has a molecular weight of 297.60 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 171249579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).