2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile

C18HF12N — CID 23271823

IUPAC2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
SMILESN#CC(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C18HF12N/c19-7-3(2(1-31)4-9(21)14(26)18(30)15(27)10(4)22)8(20)11(23)6-5(7)12(24)16(28)17(29)13(6)25/h2H
InChIKeyRTXPMBCMHKMAPP-UHFFFAOYSA-N
MW459.19 g/mol
LogP6.16
Rot. Bonds2

About 2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile

2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile (PubChem CID 23271823) has the molecular formula C18HF12N and a molecular weight of 459.19 g/mol. Its IUPAC name is 2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
PubChem CID23271823
Molecular FormulaC18HF12N
Molecular Weight459.19 g/mol
Exact Mass458.99
IUPAC Name2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
SMILESN#CC(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C18HF12N/c19-7-3(2(1-31)4-9(21)14(26)18(30)15(27)10(4)22)8(20)11(23)6-5(7)12(24)16(28)17(29)13(6)25/h2H
InChIKeyRTXPMBCMHKMAPP-UHFFFAOYSA-N
XLogP6.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.19
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The IUPAC name of 2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile (CID 23271823) is 2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile.
What is the SMILES notation for 2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The canonical SMILES for 2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile is N#CC(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F.
What is the InChIKey of 2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The InChIKey is RTXPMBCMHKMAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18HF12N/c19-7-3(2(1-31)4-9(21)14(26)18(30)15(27)10(4)22)8(20)11(23)6-5(7)12(24)16(28)17(29)13(6)25/h2H.
What are the key properties of 2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile has a molecular weight of 459.19 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile is sourced from PubChem (CID 23271823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).