1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene

C18H16BrF3O2 — CID 10949406

IUPAC1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene
SMILESCOc1ccc(/C(CBr)=C(/c2ccc(OC)cc2)C(F)(F)F)cc1
InChIInChI=1S/C18H16BrF3O2/c1-23-14-7-3-12(4-8-14)16(11-19)17(18(20,21)22)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3/b17-16-
InChIKeyMOQYFZSPPDTFMP-MSUUIHNZSA-N
MW401.22 g/mol
LogP5.57
Rot. Bonds5

About 1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene

1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene (PubChem CID 10949406) has the molecular formula C18H16BrF3O2 and a molecular weight of 401.22 g/mol. Its IUPAC name is 1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene
PubChem CID10949406
Molecular FormulaC18H16BrF3O2
Molecular Weight401.22 g/mol
Exact Mass400.03
IUPAC Name1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene
SMILESCOc1ccc(/C(CBr)=C(/c2ccc(OC)cc2)C(F)(F)F)cc1
InChIInChI=1S/C18H16BrF3O2/c1-23-14-7-3-12(4-8-14)16(11-19)17(18(20,21)22)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3/b17-16-
InChIKeyMOQYFZSPPDTFMP-MSUUIHNZSA-N
XLogP5.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.22
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[(Z)-1,1,1-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]benzene
CID 10958235
1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene
CID 101381812
1-fluoro-4-[(Z)-3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]benzene
CID 21274917
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene
CID 102466577
1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene
CID 11358288
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
2,2,2-trifluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 176890348
1-(4-methoxyphenyl)-2-(trifluoromethylsulfonyl)ethanone
CID 10085154
1-methoxy-4-[3-(3,3,3-trifluoroprop-1-en-2-yloxy)prop-1-en-2-yl]benzene
CID 102437970
4-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 23509913
1-methoxy-4-[(Z)-2-(4-methoxyphenyl)pent-2-en-3-yl]benzene
CID 13119213

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene?
The IUPAC name of 1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene (CID 10949406) is 1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene?
The canonical SMILES for 1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene is COc1ccc(/C(CBr)=C(/c2ccc(OC)cc2)C(F)(F)F)cc1.
What is the InChIKey of 1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene?
The InChIKey is MOQYFZSPPDTFMP-MSUUIHNZSA-N. The full InChI is InChI=1S/C18H16BrF3O2/c1-23-14-7-3-12(4-8-14)16(11-19)17(18(20,21)22)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3/b17-16-.
What are the key properties of 1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene?
1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene has a molecular weight of 401.22 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene is sourced from PubChem (CID 10949406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).