4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile

C13H12F3NO — CID 114472632

IUPAC4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
SMILESC=C(C)CCOc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NO/c1-9(2)5-6-18-12-4-3-10(8-17)7-11(12)13(14,15)16/h3-4,7H,1,5-6H2,2H3
InChIKeyRFGSHUXUCKBCAC-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.92
Rot. Bonds4

About 4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile

4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile (PubChem CID 114472632) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
PubChem CID114472632
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
SMILESC=C(C)CCOc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NO/c1-9(2)5-6-18-12-4-3-10(8-17)7-11(12)13(14,15)16/h3-4,7H,1,5-6H2,2H3
InChIKeyRFGSHUXUCKBCAC-UHFFFAOYSA-N
XLogP3.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
CID 104922613
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468395
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
4-[(4-hydroxyphenyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467793
2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid
CID 115467547
4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115468045

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile (CID 114472632) is 4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile is C=C(C)CCOc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile?
The InChIKey is RFGSHUXUCKBCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-9(2)5-6-18-12-4-3-10(8-17)7-11(12)13(14,15)16/h3-4,7H,1,5-6H2,2H3.
What are the key properties of 4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile?
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile has a molecular weight of 255.24 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 114472632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).