5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile

C13F17N — CID 139067327

IUPAC5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(F)(F)F)c(F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13F17N/c14-7-4(9(16,17)18)2(1-31)3(8(15,12(25,26)27)13(28,29)30)5(10(19,20)21)6(7)11(22,23)24
InChIKeyVQEMEHXPBRCHPK-UHFFFAOYSA-N
MW493.12 g/mol
LogP7.04
Rot. Bonds1

About 5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile

5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile (PubChem CID 139067327) has the molecular formula C13F17N and a molecular weight of 493.12 g/mol. Its IUPAC name is 5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile
PubChem CID139067327
Molecular FormulaC13F17N
Molecular Weight493.12 g/mol
Exact Mass492.98
IUPAC Name5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(F)(F)F)c(F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13F17N/c14-7-4(9(16,17)18)2(1-31)3(8(15,12(25,26)27)13(28,29)30)5(10(19,20)21)6(7)11(22,23)24
InChIKeyVQEMEHXPBRCHPK-UHFFFAOYSA-N
XLogP7.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.12
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile?
The IUPAC name of 5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile (CID 139067327) is 5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile is N#Cc1c(C(F)(F)F)c(F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile?
The InChIKey is VQEMEHXPBRCHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13F17N/c14-7-4(9(16,17)18)2(1-31)3(8(15,12(25,26)27)13(28,29)30)5(10(19,20)21)6(7)11(22,23)24.
What are the key properties of 5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile?
5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile has a molecular weight of 493.12 g/mol, XLogP of 7.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,4,6-tris(trifluoromethyl)benzonitrile is sourced from PubChem (CID 139067327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).