2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile

C9H12F3NO — CID 164653684

IUPAC2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile
SMILESCC1(CC#N)CCC(CC(F)(F)F)O1
InChIInChI=1S/C9H12F3NO/c1-8(4-5-13)3-2-7(14-8)6-9(10,11)12/h7H,2-4,6H2,1H3
InChIKeyMOKGCJSWARBGMM-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.79
Rot. Bonds2

About 2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile

2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile (PubChem CID 164653684) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile
PubChem CID164653684
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile
SMILESCC1(CC#N)CCC(CC(F)(F)F)O1
InChIInChI=1S/C9H12F3NO/c1-8(4-5-13)3-2-7(14-8)6-9(10,11)12/h7H,2-4,6H2,1H3
InChIKeyMOKGCJSWARBGMM-UHFFFAOYSA-N
XLogP2.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile?
The IUPAC name of 2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile (CID 164653684) is 2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile.
What is the SMILES notation for 2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile?
The canonical SMILES for 2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile is CC1(CC#N)CCC(CC(F)(F)F)O1.
What is the InChIKey of 2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile?
The InChIKey is MOKGCJSWARBGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-8(4-5-13)3-2-7(14-8)6-9(10,11)12/h7H,2-4,6H2,1H3.
What are the key properties of 2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile?
2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile has a molecular weight of 207.19 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(2,2,2-trifluoroethyl)oxolan-2-yl]acetonitrile is sourced from PubChem (CID 164653684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).