1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene

C20H12BrCl2F3 — CID 87555964

IUPAC1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene
SMILESFC(F)(F)C(=CCc1ccc(Br)c2ccccc12)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H12BrCl2F3/c21-19-8-6-12(16-3-1-2-4-17(16)19)5-7-18(20(24,25)26)13-9-14(22)11-15(23)10-13/h1-4,6-11H,5H2
InChIKeyIGPNVZVLLWNOJS-UHFFFAOYSA-N
MW460.12 g/mol
LogP8.10
Rot. Bonds3

About 1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene

1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene (PubChem CID 87555964) has the molecular formula C20H12BrCl2F3 and a molecular weight of 460.12 g/mol. Its IUPAC name is 1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene.

Molecular Properties

Compound Name1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene
PubChem CID87555964
Molecular FormulaC20H12BrCl2F3
Molecular Weight460.12 g/mol
Exact Mass457.95
IUPAC Name1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene
SMILESFC(F)(F)C(=CCc1ccc(Br)c2ccccc12)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H12BrCl2F3/c21-19-8-6-12(16-3-1-2-4-17(16)19)5-7-18(20(24,25)26)13-9-14(22)11-15(23)10-13/h1-4,6-11H,5H2
InChIKeyIGPNVZVLLWNOJS-UHFFFAOYSA-N
XLogP8.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.12
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene?
The IUPAC name of 1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene (CID 87555964) is 1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene.
What is the SMILES notation for 1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene?
The canonical SMILES for 1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene is FC(F)(F)C(=CCc1ccc(Br)c2ccccc12)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene?
The InChIKey is IGPNVZVLLWNOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrCl2F3/c21-19-8-6-12(16-3-1-2-4-17(16)19)5-7-18(20(24,25)26)13-9-14(22)11-15(23)10-13/h1-4,6-11H,5H2.
What are the key properties of 1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene?
1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene has a molecular weight of 460.12 g/mol, XLogP of 8.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]naphthalene is sourced from PubChem (CID 87555964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).