3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide

C20H13Cl3F7NO — CID 89309719

IUPAC3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1F
InChIInChI=1S/C20H13Cl3F7NO/c21-14-6-12(7-15(22)18(14)23)13(20(28,29)30)4-2-10-1-3-11(16(24)5-10)9-31-17(32)8-19(25,26)27/h1-7,13H,8-9H2,(H,31,32)/b4-2+
InChIKeyRMMCUDPTKIRCKM-DUXPYHPUSA-N
MW522.68 g/mol
LogP7.71
Rot. Bonds6

About 3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide

3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide (PubChem CID 89309719) has the molecular formula C20H13Cl3F7NO and a molecular weight of 522.68 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide
PubChem CID89309719
Molecular FormulaC20H13Cl3F7NO
Molecular Weight522.68 g/mol
Exact Mass521.00
IUPAC Name3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1F
InChIInChI=1S/C20H13Cl3F7NO/c21-14-6-12(7-15(22)18(14)23)13(20(28,29)30)4-2-10-1-3-11(16(24)5-10)9-31-17(32)8-19(25,26)27/h1-7,13H,8-9H2,(H,31,32)/b4-2+
InChIKeyRMMCUDPTKIRCKM-DUXPYHPUSA-N
XLogP7.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide (CID 89309719) is 3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide is O=C(CC(F)(F)F)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1F.
What is the InChIKey of 3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide?
The InChIKey is RMMCUDPTKIRCKM-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H13Cl3F7NO/c21-14-6-12(7-15(22)18(14)23)13(20(28,29)30)4-2-10-1-3-11(16(24)5-10)9-31-17(32)8-19(25,26)27/h1-7,13H,8-9H2,(H,31,32)/b4-2+.
What are the key properties of 3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide?
3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide has a molecular weight of 522.68 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[2-fluoro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]propanamide is sourced from PubChem (CID 89309719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).