(1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride

C9H11ClF3NO2S — CID 162344458

IUPAC(1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride
SMILESCS(=O)(=O)c1cccc([C@H](N)C(F)(F)F)c1.Cl
InChIInChI=1S/C9H10F3NO2S.ClH/c1-16(14,15)7-4-2-3-6(5-7)8(13)9(10,11)12;/h2-5,8H,13H2,1H3;1H/t8-;/m0./s1
InChIKeyIOOZFCJALVQFDF-QRPNPIFTSA-N
MW289.71 g/mol
LogP2.07
Rot. Bonds2

About (1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride

(1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride (PubChem CID 162344458) has the molecular formula C9H11ClF3NO2S and a molecular weight of 289.71 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride
PubChem CID162344458
Molecular FormulaC9H11ClF3NO2S
Molecular Weight289.71 g/mol
Exact Mass289.02
IUPAC Name(1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride
SMILESCS(=O)(=O)c1cccc([C@H](N)C(F)(F)F)c1.Cl
InChIInChI=1S/C9H10F3NO2S.ClH/c1-16(14,15)7-4-2-3-6(5-7)8(13)9(10,11)12;/h2-5,8H,13H2,1H3;1H/t8-;/m0./s1
InChIKeyIOOZFCJALVQFDF-QRPNPIFTSA-N
XLogP2.07
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(3-methylsulfonylphenyl)propan-1-amine
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(1R)-1-[3-(3-methylsulfonylphenyl)phenyl]ethanamine
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CID 171238998
2-methoxy-1-(3-methylsulfonylphenyl)ethanamine
CID 112693329
2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 105017402
3-(1-amino-2,2,2-trifluoroethyl)aniline
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CID 117359940

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride?
The IUPAC name of (1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride (CID 162344458) is (1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride is CS(=O)(=O)c1cccc([C@H](N)C(F)(F)F)c1.Cl.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride?
The InChIKey is IOOZFCJALVQFDF-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H10F3NO2S.ClH/c1-16(14,15)7-4-2-3-6(5-7)8(13)9(10,11)12;/h2-5,8H,13H2,1H3;1H/t8-;/m0./s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride?
(1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride has a molecular weight of 289.71 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 162344458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).