3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile

C12H10F3NO — CID 155293443

IUPAC3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(OCC2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO/c13-12(14,15)10-3-9(6-16)4-11(5-10)17-7-8-1-2-8/h3-5,8H,1-2,7H2
InChIKeyKLFWXVMTFLKEGO-UHFFFAOYSA-N
MW241.21 g/mol
LogP3.37
Rot. Bonds3

About 3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile

3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile (PubChem CID 155293443) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile
PubChem CID155293443
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC Name3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(OCC2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO/c13-12(14,15)10-3-9(6-16)4-11(5-10)17-7-8-1-2-8/h3-5,8H,1-2,7H2
InChIKeyKLFWXVMTFLKEGO-UHFFFAOYSA-N
XLogP3.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile (CID 155293443) is 3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(OCC2CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile?
The InChIKey is KLFWXVMTFLKEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO/c13-12(14,15)10-3-9(6-16)4-11(5-10)17-7-8-1-2-8/h3-5,8H,1-2,7H2.
What are the key properties of 3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile?
3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile has a molecular weight of 241.21 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155293443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).