4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile

C16H9F3N2O2 — CID 131743309

IUPAC4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
SMILESCOc1cc(C#N)c(-c2cccc(C(F)(F)F)c2)c(C#N)c1O
InChIInChI=1S/C16H9F3N2O2/c1-23-13-6-10(7-20)14(12(8-21)15(13)22)9-3-2-4-11(5-9)16(17,18)19/h2-6,22H,1H3
InChIKeyDGZYCQYJLUKZAV-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.83
Rot. Bonds2

About 4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile

4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 131743309) has the molecular formula C16H9F3N2O2 and a molecular weight of 318.25 g/mol. Its IUPAC name is 4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID131743309
Molecular FormulaC16H9F3N2O2
Molecular Weight318.25 g/mol
Exact Mass318.06
IUPAC Name4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
SMILESCOc1cc(C#N)c(-c2cccc(C(F)(F)F)c2)c(C#N)c1O
InChIInChI=1S/C16H9F3N2O2/c1-23-13-6-10(7-20)14(12(8-21)15(13)22)9-3-2-4-11(5-9)16(17,18)19/h2-6,22H,1H3
InChIKeyDGZYCQYJLUKZAV-UHFFFAOYSA-N
XLogP3.83
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile
CID 131743315
2-(3,4-dichlorophenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile
CID 131743308
2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 72547797
1-methoxy-3-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 119024630
3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134630743
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134627253
2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile
CID 90024924
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
2-methoxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 67980772
5-methoxy-2-phenyl-4-(trifluoromethyl)benzonitrile
CID 175277844
2-amino-6-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 3369928

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile (CID 131743309) is 4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile is COc1cc(C#N)c(-c2cccc(C(F)(F)F)c2)c(C#N)c1O.
What is the InChIKey of 4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is DGZYCQYJLUKZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O2/c1-23-13-6-10(7-20)14(12(8-21)15(13)22)9-3-2-4-11(5-9)16(17,18)19/h2-6,22H,1H3.
What are the key properties of 4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile?
4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 318.25 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 131743309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).