2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile

C12H5F8N — CID 167255752

IUPAC2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile
SMILESC=Cc1c(F)c(C(F)(F)F)c(CC#N)c(F)c1C(F)(F)F
InChIInChI=1S/C12H5F8N/c1-2-5-7(11(15,16)17)10(14)6(3-4-21)8(9(5)13)12(18,19)20/h2H,1,3H2
InChIKeyVGGMOOHCXDOVAC-UHFFFAOYSA-N
MW315.16 g/mol
LogP4.71
Rot. Bonds2

About 2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile

2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile (PubChem CID 167255752) has the molecular formula C12H5F8N and a molecular weight of 315.16 g/mol. Its IUPAC name is 2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile
PubChem CID167255752
Molecular FormulaC12H5F8N
Molecular Weight315.16 g/mol
Exact Mass315.03
IUPAC Name2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile
SMILESC=Cc1c(F)c(C(F)(F)F)c(CC#N)c(F)c1C(F)(F)F
InChIInChI=1S/C12H5F8N/c1-2-5-7(11(15,16)17)10(14)6(3-4-21)8(9(5)13)12(18,19)20/h2H,1,3H2
InChIKeyVGGMOOHCXDOVAC-UHFFFAOYSA-N
XLogP4.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile (CID 167255752) is 2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile is C=Cc1c(F)c(C(F)(F)F)c(CC#N)c(F)c1C(F)(F)F.
What is the InChIKey of 2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is VGGMOOHCXDOVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F8N/c1-2-5-7(11(15,16)17)10(14)6(3-4-21)8(9(5)13)12(18,19)20/h2H,1,3H2.
What are the key properties of 2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile?
2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 315.16 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 167255752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).