2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide

C24H13Cl3F13NO2 — CID 158557338

IUPAC2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide
SMILESCN(CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H13Cl3F13NO2/c1-41(19(43)20(28,29)23(36,37)24(38,39)40)9-17(42)12-4-2-10(6-14(12)22(33,34)35)3-5-13(21(30,31)32)11-7-15(25)18(27)16(26)8-11/h2-8,13H,9H2,1H3/b5-3+
InChIKeyHQLLFQJQKFBSRO-HWKANZROSA-N
MW700.71 g/mol
LogP9.50
Rot. Bonds8

About 2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide

2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide (PubChem CID 158557338) has the molecular formula C24H13Cl3F13NO2 and a molecular weight of 700.71 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide
PubChem CID158557338
Molecular FormulaC24H13Cl3F13NO2
Molecular Weight700.71 g/mol
Exact Mass698.98
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide
SMILESCN(CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H13Cl3F13NO2/c1-41(19(43)20(28,29)23(36,37)24(38,39)40)9-17(42)12-4-2-10(6-14(12)22(33,34)35)3-5-13(21(30,31)32)11-7-15(25)18(27)16(26)8-11/h2-8,13H,9H2,1H3/b5-3+
InChIKeyHQLLFQJQKFBSRO-HWKANZROSA-N
XLogP9.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.71
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide with MolForge

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Related Compounds

ethyl 2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 89308636
N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide
CID 147653285
N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123984261
N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226663
1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 148605198
(3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one
CID 158822061
4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 123947113
4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236643
tert-butyl N-[2-methyl-2-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propyl]carbamate
CID 90227290
N-[(Z,2R)-5-methyl-4-oxohept-5-en-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 157406302
N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123715394
N-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 118555634

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide (CID 158557338) is 2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide is CN(CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide?
The InChIKey is HQLLFQJQKFBSRO-HWKANZROSA-N. The full InChI is InChI=1S/C24H13Cl3F13NO2/c1-41(19(43)20(28,29)23(36,37)24(38,39)40)9-17(42)12-4-2-10(6-14(12)22(33,34)35)3-5-13(21(30,31)32)11-7-15(25)18(27)16(26)8-11/h2-8,13H,9H2,1H3/b5-3+.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide has a molecular weight of 700.71 g/mol, XLogP of 9.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]butanamide is sourced from PubChem (CID 158557338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).