3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile

C13H12F3NO3S — CID 115338267

IUPAC3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(C(O)c2cccc(C(F)(F)F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)10-3-1-2-9(6-10)11(18)12(7-17)4-5-21(19,20)8-12/h1-3,6,11,18H,4-5,8H2
InChIKeyKQLCEOKMEBRNAU-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.07
Rot. Bonds2

About 3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile

3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115338267) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is 3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID115338267
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(C(O)c2cccc(C(F)(F)F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)10-3-1-2-9(6-10)11(18)12(7-17)4-5-21(19,20)8-12/h1-3,6,11,18H,4-5,8H2
InChIKeyKQLCEOKMEBRNAU-UHFFFAOYSA-N
XLogP2.07
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile
CID 79136542
1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cycloheptan-1-ol
CID 103452078
3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338293
3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338214
1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
CID 79136710
cyclobutyl-[3-(trifluoromethyl)phenyl]methanol
CID 64986539
1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136424
1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-4-methylcyclohexan-1-ol
CID 103452414
(2R)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 129386467
2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid
CID 115338365
1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol
CID 19436901
4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile
CID 115351360

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile (CID 115338267) is 3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile is N#CC1(C(O)c2cccc(C(F)(F)F)c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is KQLCEOKMEBRNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c14-13(15,16)10-3-1-2-9(6-10)11(18)12(7-17)4-5-21(19,20)8-12/h1-3,6,11,18H,4-5,8H2.
What are the key properties of 3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile?
3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 319.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115338267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).