4-methoxy-2,5-bis(trifluoromethyl)benzonitrile

C10H5F6NO — CID 119008587

IUPAC4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
SMILESCOc1cc(C(F)(F)F)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C10H5F6NO/c1-18-8-3-6(9(11,12)13)5(4-17)2-7(8)10(14,15)16/h2-3H,1H3
InChIKeyXVSRTSJSQBJHAT-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.60
Rot. Bonds1

About 4-methoxy-2,5-bis(trifluoromethyl)benzonitrile

4-methoxy-2,5-bis(trifluoromethyl)benzonitrile (PubChem CID 119008587) has the molecular formula C10H5F6NO and a molecular weight of 269.14 g/mol. Its IUPAC name is 4-methoxy-2,5-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
PubChem CID119008587
Molecular FormulaC10H5F6NO
Molecular Weight269.14 g/mol
Exact Mass269.03
IUPAC Name4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
SMILESCOc1cc(C(F)(F)F)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C10H5F6NO/c1-18-8-3-6(9(11,12)13)5(4-17)2-7(8)10(14,15)16/h2-3H,1H3
InChIKeyXVSRTSJSQBJHAT-UHFFFAOYSA-N
XLogP3.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806
5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117449217
2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171026922
5-methoxy-2-phenyl-4-(trifluoromethyl)benzonitrile
CID 175277844
4-cyano-2-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171026906
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171023334
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
1-methoxy-5-methyl-2,4-bis(trifluoromethyl)benzene
CID 135743171
4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile
CID 170995745
4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 119011408

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,5-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 4-methoxy-2,5-bis(trifluoromethyl)benzonitrile (CID 119008587) is 4-methoxy-2,5-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-methoxy-2,5-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-methoxy-2,5-bis(trifluoromethyl)benzonitrile is COc1cc(C(F)(F)F)c(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-methoxy-2,5-bis(trifluoromethyl)benzonitrile?
The InChIKey is XVSRTSJSQBJHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6NO/c1-18-8-3-6(9(11,12)13)5(4-17)2-7(8)10(14,15)16/h2-3H,1H3.
What are the key properties of 4-methoxy-2,5-bis(trifluoromethyl)benzonitrile?
4-methoxy-2,5-bis(trifluoromethyl)benzonitrile has a molecular weight of 269.14 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,5-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 119008587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).