4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide

C25H19BrCl2F9NO2 — CID 147432130

IUPAC4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide
SMILESC[C@H](CC(=O)CCC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H19BrCl2F9NO2/c1-12(8-15(39)6-7-23(29,30)31)38-22(40)16-4-2-13(9-18(16)25(35,36)37)3-5-17(24(32,33)34)14-10-19(27)21(26)20(28)11-14/h2-5,9-12,17H,6-8H2,1H3,(H,38,40)/b5-3+/t12-,17?/m1/s1
InChIKeyDUNYRFUZCYDPHE-LKRDJMSLSA-N
MW687.22 g/mol
LogP9.55
Rot. Bonds9

About 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide

4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide (PubChem CID 147432130) has the molecular formula C25H19BrCl2F9NO2 and a molecular weight of 687.22 g/mol. Its IUPAC name is 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide
PubChem CID147432130
Molecular FormulaC25H19BrCl2F9NO2
Molecular Weight687.22 g/mol
Exact Mass684.98
IUPAC Name4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide
SMILESC[C@H](CC(=O)CCC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H19BrCl2F9NO2/c1-12(8-15(39)6-7-23(29,30)31)38-22(40)16-4-2-13(9-18(16)25(35,36)37)3-5-17(24(32,33)34)14-10-19(27)21(26)20(28)11-14/h2-5,9-12,17H,6-8H2,1H3,(H,38,40)/b5-3+/t12-,17?/m1/s1
InChIKeyDUNYRFUZCYDPHE-LKRDJMSLSA-N
XLogP9.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.22
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide?
The IUPAC name of 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide (CID 147432130) is 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide.
What is the SMILES notation for 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide?
The canonical SMILES for 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide is C[C@H](CC(=O)CCC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide?
The InChIKey is DUNYRFUZCYDPHE-LKRDJMSLSA-N. The full InChI is InChI=1S/C25H19BrCl2F9NO2/c1-12(8-15(39)6-7-23(29,30)31)38-22(40)16-4-2-13(9-18(16)25(35,36)37)3-5-17(24(32,33)34)14-10-19(27)21(26)20(28)11-14/h2-5,9-12,17H,6-8H2,1H3,(H,38,40)/b5-3+/t12-,17?/m1/s1.
What are the key properties of 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide?
4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide has a molecular weight of 687.22 g/mol, XLogP of 9.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-bromo-3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(2R)-7,7,7-trifluoro-4-oxoheptan-2-yl]benzamide is sourced from PubChem (CID 147432130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).