N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide

C20H10ClF9N2O2 — CID 89106089

IUPACN-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide
SMILESO=C(Nc1c(OC(F)F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1Cl)c1ccc2ncccc2c1
InChIInChI=1S/C20H10ClF9N2O2/c21-14-11(18(24,19(25,26)27)20(28,29)30)4-6-13(34-17(22)23)15(14)32-16(33)10-3-5-12-9(8-10)2-1-7-31-12/h1-8,17H,(H,32,33)
InChIKeyYCLIIXAPDCXUJR-UHFFFAOYSA-N
MW516.75 g/mol
LogP7.03
Rot. Bonds5

About N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide

N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide (PubChem CID 89106089) has the molecular formula C20H10ClF9N2O2 and a molecular weight of 516.75 g/mol. Its IUPAC name is N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide
PubChem CID89106089
Molecular FormulaC20H10ClF9N2O2
Molecular Weight516.75 g/mol
Exact Mass516.03
IUPAC NameN-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide
SMILESO=C(Nc1c(OC(F)F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1Cl)c1ccc2ncccc2c1
InChIInChI=1S/C20H10ClF9N2O2/c21-14-11(18(24,19(25,26)27)20(28,29)30)4-6-13(34-17(22)23)15(14)32-16(33)10-3-5-12-9(8-10)2-1-7-31-12/h1-8,17H,(H,32,33)
InChIKeyYCLIIXAPDCXUJR-UHFFFAOYSA-N
XLogP7.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.75
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone
CID 159254777
N-[1-[3-(difluoromethoxy)phenyl]ethyl]quinoline-6-carboxamide
CID 154858888
N-pyridin-4-ylquinoline-6-carboxamide
CID 53313330
N-(3,3,3-trifluoro-2-hydroxypropyl)quinoline-6-carboxamide
CID 103726459
2,2,2-trifluoro-1-quinolin-6-ylethanone
CID 66466769
N-(2-chloroethyl)quinoline-6-carboxamide
CID 62874874
N-[3-chloro-4-(trifluoromethyl)phenyl]quinoline-7-carboxamide
CID 162607907
3-fluoro-4-methoxy-N-quinolin-6-ylbenzamide
CID 78878548
3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
CID 21187878
N-(4-iodophenyl)quinoline-6-carboxamide
CID 60723213
N-(4-ethoxy-3-methylphenyl)quinoline-6-carboxamide
CID 86874562
N-(3-bromo-4-fluorophenyl)quinoline-6-carboxamide
CID 115661425

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide?
The IUPAC name of N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide (CID 89106089) is N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide?
The canonical SMILES for N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide is O=C(Nc1c(OC(F)F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c1Cl)c1ccc2ncccc2c1.
What is the InChIKey of N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide?
The InChIKey is YCLIIXAPDCXUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF9N2O2/c21-14-11(18(24,19(25,26)27)20(28,29)30)4-6-13(34-17(22)23)15(14)32-16(33)10-3-5-12-9(8-10)2-1-7-31-12/h1-8,17H,(H,32,33).
What are the key properties of N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide?
N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide has a molecular weight of 516.75 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide is sourced from PubChem (CID 89106089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).