2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide

C22H16ClF7N2O — CID 89106196

IUPAC2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C22H16ClF7N2O/c1-3-12-10-15(20(24,21(25,26)27)22(28,29)30)8-11(2)18(12)32-19(33)14-4-6-16-13(9-14)5-7-17(23)31-16/h4-10H,3H2,1-2H3,(H,32,33)
InChIKeyADALTFDHUFUIBT-UHFFFAOYSA-N
MW492.82 g/mol
LogP7.30
Rot. Bonds4

About 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide

2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide (PubChem CID 89106196) has the molecular formula C22H16ClF7N2O and a molecular weight of 492.82 g/mol. Its IUPAC name is 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide
PubChem CID89106196
Molecular FormulaC22H16ClF7N2O
Molecular Weight492.82 g/mol
Exact Mass492.08
IUPAC Name2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C22H16ClF7N2O/c1-3-12-10-15(20(24,21(25,26)27)22(28,29)30)8-11(2)18(12)32-19(33)14-4-6-16-13(9-14)5-7-17(23)31-16/h4-10H,3H2,1-2H3,(H,32,33)
InChIKeyADALTFDHUFUIBT-UHFFFAOYSA-N
XLogP7.30
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 88531405
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
3-chloro-N-[3-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 42641000
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 86666614
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-1-nitroso-2,3-dihydro-1H-indene-5-carboxamide
CID 123637666
[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 88531191
1-(cyclopropanecarbonylamino)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 50938847
3-(aminomethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 87221503
3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
CID 88531281
6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide
CID 50938739
tert-butyl N-[[5-[[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]carbamoyl]-2-(1,2,4-triazol-1-yl)phenyl]methyl]carbamate
CID 88539122

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide?
The IUPAC name of 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide (CID 89106196) is 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide?
The canonical SMILES for 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc2nc(Cl)ccc2c1.
What is the InChIKey of 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide?
The InChIKey is ADALTFDHUFUIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF7N2O/c1-3-12-10-15(20(24,21(25,26)27)22(28,29)30)8-11(2)18(12)32-19(33)14-4-6-16-13(9-14)5-7-17(23)31-16/h4-10H,3H2,1-2H3,(H,32,33).
What are the key properties of 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide?
2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide has a molecular weight of 492.82 g/mol, XLogP of 7.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide is sourced from PubChem (CID 89106196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).