4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid

C18H8BrCl2F7O2 — CID 130236224

IUPAC4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H8BrCl2F7O2/c19-15-12(20)4-8(5-13(15)21)10(17(23,24)25)6-14(22)7-1-2-9(16(29)30)11(3-7)18(26,27)28/h1-6,10H,(H,29,30)/b14-6-
InChIKeyKREPUSSXBUIUAK-NSIKDUERSA-N
MW540.06 g/mol
LogP8.13
Rot. Bonds4

About 4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid

4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 130236224) has the molecular formula C18H8BrCl2F7O2 and a molecular weight of 540.06 g/mol. Its IUPAC name is 4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
PubChem CID130236224
Molecular FormulaC18H8BrCl2F7O2
Molecular Weight540.06 g/mol
Exact Mass537.90
IUPAC Name4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H8BrCl2F7O2/c19-15-12(20)4-8(5-13(15)21)10(17(23,24)25)6-14(22)7-1-2-9(16(29)30)11(3-7)18(26,27)28/h1-6,10H,(H,29,30)/b14-6-
InChIKeyKREPUSSXBUIUAK-NSIKDUERSA-N
XLogP8.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 58.13
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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Related Compounds

4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 135341432
4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236283
4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130237188
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 130257894
4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236761
N-cyclopropyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130238206
2-[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioyl]amino]acetic acid
CID 130236889
1-[4-[(Z)-3-(3-chloro-5-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
CID 130290477
1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol
CID 146716301
1-[4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-methylbutan-1-one
CID 161018619
2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
CID 160606081
N-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzamide
CID 130238223

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid (CID 130236224) is 4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is KREPUSSXBUIUAK-NSIKDUERSA-N. The full InChI is InChI=1S/C18H8BrCl2F7O2/c19-15-12(20)4-8(5-13(15)21)10(17(23,24)25)6-14(22)7-1-2-9(16(29)30)11(3-7)18(26,27)28/h1-6,10H,(H,29,30)/b14-6-.
What are the key properties of 4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 540.06 g/mol, XLogP of 8.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 130236224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).