3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile

C12H12F3NO3 — CID 171901839

IUPAC3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile
SMILESCOc1cc(C(O)C(O)CC#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c1-19-9-5-7(11(18)10(17)2-3-16)4-8(6-9)12(13,14)15/h4-6,10-11,17-18H,2H2,1H3
InChIKeyAUSVMGHXCFCGRS-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.02
Rot. Bonds4

About 3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile

3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 171901839) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile
PubChem CID171901839
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile
SMILESCOc1cc(C(O)C(O)CC#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c1-19-9-5-7(11(18)10(17)2-3-16)4-8(6-9)12(13,14)15/h4-6,10-11,17-18H,2H2,1H3
InChIKeyAUSVMGHXCFCGRS-UHFFFAOYSA-N
XLogP2.02
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 171901873
3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile
CID 171901672
3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile
CID 171901836
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile
CID 171901660
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
1-methoxy-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene
CID 121297371
3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870525
3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
CID 171862328
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171900704
4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117443815

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile (CID 171901839) is 3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile is COc1cc(C(O)C(O)CC#N)cc(C(F)(F)F)c1.
What is the InChIKey of 3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is AUSVMGHXCFCGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-19-9-5-7(11(18)10(17)2-3-16)4-8(6-9)12(13,14)15/h4-6,10-11,17-18H,2H2,1H3.
What are the key properties of 3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile?
3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile has a molecular weight of 275.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 171901839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).