3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol

C10H11BrF3NO2S — CID 168596436

IUPAC3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(SC(F)(F)F)cc1Br
InChIInChI=1S/C10H11BrF3NO2S/c11-8-3-7(18-10(12,13)14)1-2-9(8)15-4-6(17)5-16/h1-3,6,15-17H,4-5H2
InChIKeyCMWSJDCTSXWTMN-UHFFFAOYSA-N
MW346.17 g/mol
LogP2.83
Rot. Bonds5

About 3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol

3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol (PubChem CID 168596436) has the molecular formula C10H11BrF3NO2S and a molecular weight of 346.17 g/mol. Its IUPAC name is 3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol
PubChem CID168596436
Molecular FormulaC10H11BrF3NO2S
Molecular Weight346.17 g/mol
Exact Mass344.96
IUPAC Name3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(SC(F)(F)F)cc1Br
InChIInChI=1S/C10H11BrF3NO2S/c11-8-3-7(18-10(12,13)14)1-2-9(8)15-4-6(17)5-16/h1-3,6,15-17H,4-5H2
InChIKeyCMWSJDCTSXWTMN-UHFFFAOYSA-N
XLogP2.83
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
CID 168595054
3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol
CID 66176743
3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol
CID 168594855
N-[2-bromo-4-(trifluoromethylsulfanyl)phenyl]formamide
CID 146509175
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 168583195
3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168593535
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
1-(2-bromo-4-methylanilino)butan-2-ol
CID 60886416

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol (CID 168596436) is 3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol is OCC(O)CNc1ccc(SC(F)(F)F)cc1Br.
What is the InChIKey of 3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol?
The InChIKey is CMWSJDCTSXWTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO2S/c11-8-3-7(18-10(12,13)14)1-2-9(8)15-4-6(17)5-16/h1-3,6,15-17H,4-5H2.
What are the key properties of 3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol?
3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol has a molecular weight of 346.17 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol is sourced from PubChem (CID 168596436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).