N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide

C21H15F7N2O — CID 134850056

IUPACN-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)c3cccnc23)c(C)c1
InChIInChI=1S/C21H15F7N2O/c1-11-5-6-13(12(2)10-11)18(31)30-16-8-7-15(14-4-3-9-29-17(14)16)19(22,20(23,24)25)21(26,27)28/h3-10H,1-2H3,(H,30,31)
InChIKeyLHLGQMWRGMSUIG-UHFFFAOYSA-N
MW444.35 g/mol
LogP6.39
Rot. Bonds3

About N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide

N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide (PubChem CID 134850056) has the molecular formula C21H15F7N2O and a molecular weight of 444.35 g/mol. Its IUPAC name is N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide
PubChem CID134850056
Molecular FormulaC21H15F7N2O
Molecular Weight444.35 g/mol
Exact Mass444.11
IUPAC NameN-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)c3cccnc23)c(C)c1
InChIInChI=1S/C21H15F7N2O/c1-11-5-6-13(12(2)10-11)18(31)30-16-8-7-15(14-4-3-9-29-17(14)16)19(22,20(23,24)25)21(26,27)28/h3-10H,1-2H3,(H,30,31)
InChIKeyLHLGQMWRGMSUIG-UHFFFAOYSA-N
XLogP6.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide?
The IUPAC name of N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide (CID 134850056) is N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)c3cccnc23)c(C)c1.
What is the InChIKey of N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide?
The InChIKey is LHLGQMWRGMSUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7N2O/c1-11-5-6-13(12(2)10-11)18(31)30-16-8-7-15(14-4-3-9-29-17(14)16)19(22,20(23,24)25)21(26,27)28/h3-10H,1-2H3,(H,30,31).
What are the key properties of N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide?
N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide has a molecular weight of 444.35 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide is sourced from PubChem (CID 134850056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).