2,3-dimethoxy-4-(trifluoromethyl)benzonitrile

C10H8F3NO2 — CID 117333541

IUPAC2,3-dimethoxy-4-(trifluoromethyl)benzonitrile
SMILESCOc1c(C#N)ccc(C(F)(F)F)c1OC
InChIInChI=1S/C10H8F3NO2/c1-15-8-6(5-14)3-4-7(9(8)16-2)10(11,12)13/h3-4H,1-2H3
InChIKeyCCRFHMVVPJWEAE-UHFFFAOYSA-N
MW231.17 g/mol
LogP2.59
Rot. Bonds2

About 2,3-dimethoxy-4-(trifluoromethyl)benzonitrile

2,3-dimethoxy-4-(trifluoromethyl)benzonitrile (PubChem CID 117333541) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 2,3-dimethoxy-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2,3-dimethoxy-4-(trifluoromethyl)benzonitrile
PubChem CID117333541
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name2,3-dimethoxy-4-(trifluoromethyl)benzonitrile
SMILESCOc1c(C#N)ccc(C(F)(F)F)c1OC
InChIInChI=1S/C10H8F3NO2/c1-15-8-6(5-14)3-4-7(9(8)16-2)10(11,12)13/h3-4H,1-2H3
InChIKeyCCRFHMVVPJWEAE-UHFFFAOYSA-N
XLogP2.59
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031340
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate
CID 134655126
3-tert-butyl-2-methoxybenzonitrile
CID 10397629
4-acetyl-2-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031263
4-fluoro-2-methoxybenzene-1,3-dicarbonitrile
CID 118901962
4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
3-fluoro-4-hydroxy-2-methoxybenzonitrile
CID 117276441
4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
2-phenoxy-3-(trifluoromethyl)benzonitrile
CID 145473264
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2,3-dimethoxy-4-(trifluoromethyl)benzonitrile (CID 117333541) is 2,3-dimethoxy-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2,3-dimethoxy-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2,3-dimethoxy-4-(trifluoromethyl)benzonitrile is COc1c(C#N)ccc(C(F)(F)F)c1OC.
What is the InChIKey of 2,3-dimethoxy-4-(trifluoromethyl)benzonitrile?
The InChIKey is CCRFHMVVPJWEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c1-15-8-6(5-14)3-4-7(9(8)16-2)10(11,12)13/h3-4H,1-2H3.
What are the key properties of 2,3-dimethoxy-4-(trifluoromethyl)benzonitrile?
2,3-dimethoxy-4-(trifluoromethyl)benzonitrile has a molecular weight of 231.17 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 117333541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).