3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile

C14F16N2 — CID 11420635

IUPAC3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(C(F)(C(F)(F)F)C(F)(F)F)c(C(F)(C(F)(F)F)C(F)(F)F)c(F)c1C#N
InChIInChI=1S/C14F16N2/c15-7-3(1-31)4(2-32)8(16)6(10(18,13(25,26)27)14(28,29)30)5(7)9(17,11(19,20)21)12(22,23)24
InChIKeyUDWPMDSMGYDNCF-UHFFFAOYSA-N
MW500.14 g/mol
LogP6.29
Rot. Bonds2

About 3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile

3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile (PubChem CID 11420635) has the molecular formula C14F16N2 and a molecular weight of 500.14 g/mol. Its IUPAC name is 3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile
PubChem CID11420635
Molecular FormulaC14F16N2
Molecular Weight500.14 g/mol
Exact Mass499.98
IUPAC Name3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(C(F)(C(F)(F)F)C(F)(F)F)c(C(F)(C(F)(F)F)C(F)(F)F)c(F)c1C#N
InChIInChI=1S/C14F16N2/c15-7-3(1-31)4(2-32)8(16)6(10(18,13(25,26)27)14(28,29)30)5(7)9(17,11(19,20)21)12(22,23)24
InChIKeyUDWPMDSMGYDNCF-UHFFFAOYSA-N
XLogP6.29
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.14
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile (CID 11420635) is 3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile is N#Cc1c(F)c(C(F)(C(F)(F)F)C(F)(F)F)c(C(F)(C(F)(F)F)C(F)(F)F)c(F)c1C#N.
What is the InChIKey of 3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile?
The InChIKey is UDWPMDSMGYDNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14F16N2/c15-7-3(1-31)4(2-32)8(16)6(10(18,13(25,26)27)14(28,29)30)5(7)9(17,11(19,20)21)12(22,23)24.
What are the key properties of 3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile?
3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile has a molecular weight of 500.14 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 11420635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).