1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene

C18H10BrCl2F7 — CID 130291799

IUPAC1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
SMILESCc1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Br)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H10BrCl2F7/c1-8-2-3-9(4-11(8)17(23,24)25)15(22)7-12(18(26,27)28)10-5-13(19)16(21)14(20)6-10/h2-7,12H,1H3/b15-7-
InChIKeyREBBMSSGCPPSNM-CHHVJCJISA-N
MW510.07 g/mol
LogP8.74
Rot. Bonds3

About 1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene

1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene (PubChem CID 130291799) has the molecular formula C18H10BrCl2F7 and a molecular weight of 510.07 g/mol. Its IUPAC name is 1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
PubChem CID130291799
Molecular FormulaC18H10BrCl2F7
Molecular Weight510.07 g/mol
Exact Mass507.92
IUPAC Name1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
SMILESCc1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Br)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H10BrCl2F7/c1-8-2-3-9(4-11(8)17(23,24)25)15(22)7-12(18(26,27)28)10-5-13(19)16(21)14(20)6-10/h2-7,12H,1H3/b15-7-
InChIKeyREBBMSSGCPPSNM-CHHVJCJISA-N
XLogP8.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.07
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-fluoro-4-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 130290937
1,2,3-trichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[3-(1-fluoroethyl)-4-methylphenyl]but-3-en-2-yl]benzene
CID 130289020
4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236283
4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236224
1,3-dichloro-5-[(Z)-4-(3-chloro-4-methylphenyl)-1,1,1,4-tetrafluorobut-3-en-2-yl]benzene
CID 130291666
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 130257894
N-cyclopropyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130238206
4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 135341432
N'-(4-fluoro-2-methylphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341422
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
4-[(Z,3S)-3-(3,4-dichloro-5-formylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzonitrile
CID 135348272
1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone
CID 158790677

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene?
The IUPAC name of 1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene (CID 130291799) is 1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene.
What is the SMILES notation for 1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene?
The canonical SMILES for 1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene is Cc1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Br)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene?
The InChIKey is REBBMSSGCPPSNM-CHHVJCJISA-N. The full InChI is InChI=1S/C18H10BrCl2F7/c1-8-2-3-9(4-11(8)17(23,24)25)15(22)7-12(18(26,27)28)10-5-13(19)16(21)14(20)6-10/h2-7,12H,1H3/b15-7-.
What are the key properties of 1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene?
1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene has a molecular weight of 510.07 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene is sourced from PubChem (CID 130291799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).