2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile

C13H11F4NO — CID 102747144

IUPAC2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H11F4NO/c14-11-2-1-9(7-10(11)13(15,16)17)19-8-12(3-4-12)5-6-18/h1-2,7H,3-5,8H2
InChIKeyJZWMLGVYJNWJPL-UHFFFAOYSA-N
MW273.23 g/mol
LogP3.92
Rot. Bonds4

About 2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 102747144) has the molecular formula C13H11F4NO and a molecular weight of 273.23 g/mol. Its IUPAC name is 2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID102747144
Molecular FormulaC13H11F4NO
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H11F4NO/c14-11-2-1-9(7-10(11)13(15,16)17)19-8-12(3-4-12)5-6-18/h1-2,7H,3-5,8H2
InChIKeyJZWMLGVYJNWJPL-UHFFFAOYSA-N
XLogP3.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile (CID 102747144) is 2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile is N#CCC1(COc2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is JZWMLGVYJNWJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO/c14-11-2-1-9(7-10(11)13(15,16)17)19-8-12(3-4-12)5-6-18/h1-2,7H,3-5,8H2.
What are the key properties of 2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 273.23 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 2-[1-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 102747144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).