6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile

C23H15F7N2O — CID 158397471

IUPAC6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nc(C#N)ccc2c1
InChIInChI=1S/C23H15F7N2O/c1-12-7-16(21(24,22(25,26)27)23(28,29)30)8-13(2)18(12)10-20(33)15-4-6-19-14(9-15)3-5-17(11-31)32-19/h3-9H,10H2,1-2H3
InChIKeyKKHHYSJMHXVKQV-UHFFFAOYSA-N
MW468.37 g/mol
LogP6.44
Rot. Bonds4

About 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile

6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile (PubChem CID 158397471) has the molecular formula C23H15F7N2O and a molecular weight of 468.37 g/mol. Its IUPAC name is 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile.

Molecular Properties

Compound Name6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile
PubChem CID158397471
Molecular FormulaC23H15F7N2O
Molecular Weight468.37 g/mol
Exact Mass468.11
IUPAC Name6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nc(C#N)ccc2c1
InChIInChI=1S/C23H15F7N2O/c1-12-7-16(21(24,22(25,26)27)23(28,29)30)8-13(2)18(12)10-20(33)15-4-6-19-14(9-15)3-5-17(11-31)32-19/h3-9H,10H2,1-2H3
InChIKeyKKHHYSJMHXVKQV-UHFFFAOYSA-N
XLogP6.44
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.37
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile?
The IUPAC name of 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile (CID 158397471) is 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile.
What is the SMILES notation for 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile?
The canonical SMILES for 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nc(C#N)ccc2c1.
What is the InChIKey of 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile?
The InChIKey is KKHHYSJMHXVKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F7N2O/c1-12-7-16(21(24,22(25,26)27)23(28,29)30)8-13(2)18(12)10-20(33)15-4-6-19-14(9-15)3-5-17(11-31)32-19/h3-9H,10H2,1-2H3.
What are the key properties of 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile?
6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile has a molecular weight of 468.37 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile is sourced from PubChem (CID 158397471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).