3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile

C12H12F3NO3 — CID 171901836

IUPAC3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile
SMILESCOc1cc(C(F)(F)F)ccc1C(O)C(O)CC#N
InChIInChI=1S/C12H12F3NO3/c1-19-10-6-7(12(13,14)15)2-3-8(10)11(18)9(17)4-5-16/h2-3,6,9,11,17-18H,4H2,1H3
InChIKeyURLVGZZCIDBQGJ-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.02
Rot. Bonds4

About 3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile

3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 171901836) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile
PubChem CID171901836
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile
SMILESCOc1cc(C(F)(F)F)ccc1C(O)C(O)CC#N
InChIInChI=1S/C12H12F3NO3/c1-19-10-6-7(12(13,14)15)2-3-8(10)11(18)9(17)4-5-16/h2-3,6,9,11,17-18H,4H2,1H3
InChIKeyURLVGZZCIDBQGJ-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

1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820747
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile
CID 171260709
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 155973060
4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901094
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile
CID 171901839
3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
CID 171901774
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol
CID 83921398
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271952
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171266308
1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 167530944
1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 167530945

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile (CID 171901836) is 3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile is COc1cc(C(F)(F)F)ccc1C(O)C(O)CC#N.
What is the InChIKey of 3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is URLVGZZCIDBQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-19-10-6-7(12(13,14)15)2-3-8(10)11(18)9(17)4-5-16/h2-3,6,9,11,17-18H,4H2,1H3.
What are the key properties of 3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile?
3,4-dihydroxy-4-[2-methoxy-4-(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-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 171901836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).