2-chloro-1-(trifluoromethylamino)ethanesulfinic acid

C3H5ClF3NO2S — CID 174926251

IUPAC2-chloro-1-(trifluoromethylamino)ethanesulfinic acid
SMILESO=S(O)C(CCl)NC(F)(F)F
InChIInChI=1S/C3H5ClF3NO2S/c4-1-2(11(9)10)8-3(5,6)7/h2,8H,1H2,(H,9,10)
InChIKeyYCNDIAAXHJHLPZ-UHFFFAOYSA-N
MW211.59 g/mol
LogP0.88
Rot. Bonds3

About 2-chloro-1-(trifluoromethylamino)ethanesulfinic acid

2-chloro-1-(trifluoromethylamino)ethanesulfinic acid (PubChem CID 174926251) has the molecular formula C3H5ClF3NO2S and a molecular weight of 211.59 g/mol. Its IUPAC name is 2-chloro-1-(trifluoromethylamino)ethanesulfinic acid.

Molecular Properties

Compound Name2-chloro-1-(trifluoromethylamino)ethanesulfinic acid
PubChem CID174926251
Molecular FormulaC3H5ClF3NO2S
Molecular Weight211.59 g/mol
Exact Mass210.97
IUPAC Name2-chloro-1-(trifluoromethylamino)ethanesulfinic acid
SMILESO=S(O)C(CCl)NC(F)(F)F
InChIInChI=1S/C3H5ClF3NO2S/c4-1-2(11(9)10)8-3(5,6)7/h2,8H,1H2,(H,9,10)
InChIKeyYCNDIAAXHJHLPZ-UHFFFAOYSA-N
XLogP0.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.59
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1,2-difluoro-N-(trifluoromethyl)ethanamine
CID 174358007
1-(trifluoromethylamino)ethanol
CID 154201971
1,2,2,2-tetrafluoroethanesulfinic acid
CID 57279877
chloro-(fluoromethylamino)methanesulfinic acid
CID 174927125
(1R)-1-[2-(diaminomethylidene)hydrazinyl]-2-sulfanylethanesulfinic acid
CID 22878501
2,2-dichloro-1,1-difluoroethanesulfinic acid
CID 19782021
1,1,1-trifluoropropane-2-sulfinic acid
CID 90937368
chloro-(2-chloroethylamino)methanesulfinic acid
CID 174765581
(2S)-2-(trifluoromethylamino)butanedioic acid
CID 89310094
bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid
CID 71441894
difluoromethanesulfinic acid;zinc
CID 140809876
3-chloro-3,3-difluoropropane-1-sulfinic acid
CID 165450263

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(trifluoromethylamino)ethanesulfinic acid?
The IUPAC name of 2-chloro-1-(trifluoromethylamino)ethanesulfinic acid (CID 174926251) is 2-chloro-1-(trifluoromethylamino)ethanesulfinic acid.
What is the SMILES notation for 2-chloro-1-(trifluoromethylamino)ethanesulfinic acid?
The canonical SMILES for 2-chloro-1-(trifluoromethylamino)ethanesulfinic acid is O=S(O)C(CCl)NC(F)(F)F.
What is the InChIKey of 2-chloro-1-(trifluoromethylamino)ethanesulfinic acid?
The InChIKey is YCNDIAAXHJHLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClF3NO2S/c4-1-2(11(9)10)8-3(5,6)7/h2,8H,1H2,(H,9,10).
What are the key properties of 2-chloro-1-(trifluoromethylamino)ethanesulfinic acid?
2-chloro-1-(trifluoromethylamino)ethanesulfinic acid has a molecular weight of 211.59 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(trifluoromethylamino)ethanesulfinic acid is sourced from PubChem (CID 174926251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).