4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol

C12H16F3NO2S — CID 171890749

IUPAC4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO2S/c1-16-7-6-10(17)11(18)8-2-4-9(5-3-8)19-12(13,14)15/h2-5,10-11,16-18H,6-7H2,1H3
InChIKeyCDGMOLZNJUXMCV-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.30
Rot. Bonds6

About 4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol

4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol (PubChem CID 171890749) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
PubChem CID171890749
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO2S/c1-16-7-6-10(17)11(18)8-2-4-9(5-3-8)19-12(13,14)15/h2-5,10-11,16-18H,6-7H2,1H3
InChIKeyCDGMOLZNJUXMCV-UHFFFAOYSA-N
XLogP2.30
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide
CID 171883576
3,4-dihydroxy-4-[4-(trifluoromethylsulfanyl)phenyl]butanamide
CID 171899706
4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171890727
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890745
1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890551
methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171864586
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891027
1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
CID 73129063
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol (CID 171890749) is 4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol is CNCCC(O)C(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol?
The InChIKey is CDGMOLZNJUXMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-16-7-6-10(17)11(18)8-2-4-9(5-3-8)19-12(13,14)15/h2-5,10-11,16-18H,6-7H2,1H3.
What are the key properties of 4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol?
4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol has a molecular weight of 295.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171890749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).