2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile

C13H12F3NO2 — CID 117169941

IUPAC2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile
SMILESCC1(c2ccccc2C(F)(F)F)OCC(CC#N)O1
InChIInChI=1S/C13H12F3NO2/c1-12(18-8-9(19-12)6-7-17)10-4-2-3-5-11(10)13(14,15)16/h2-5,9H,6,8H2,1H3
InChIKeyDHZMBYHZPGWDQI-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.21
Rot. Bonds2

About 2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile

2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 117169941) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile
PubChem CID117169941
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile
SMILESCC1(c2ccccc2C(F)(F)F)OCC(CC#N)O1
InChIInChI=1S/C13H12F3NO2/c1-12(18-8-9(19-12)6-7-17)10-4-2-3-5-11(10)13(14,15)16/h2-5,9H,6,8H2,1H3
InChIKeyDHZMBYHZPGWDQI-UHFFFAOYSA-N
XLogP3.21
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of 2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile (CID 117169941) is 2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile is CC1(c2ccccc2C(F)(F)F)OCC(CC#N)O1.
What is the InChIKey of 2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is DHZMBYHZPGWDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-12(18-8-9(19-12)6-7-17)10-4-2-3-5-11(10)13(14,15)16/h2-5,9H,6,8H2,1H3.
What are the key properties of 2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile?
2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile has a molecular weight of 271.24 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 117169941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).