2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene

C20H14BrF3S — CID 134884928

IUPAC2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene
SMILESFC(F)(F)/C(=C(\CBr)Sc1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C20H14BrF3S/c21-13-18(25-17-8-2-1-3-9-17)19(20(22,23)24)16-11-10-14-6-4-5-7-15(14)12-16/h1-12H,13H2/b19-18+
InChIKeyIAJLSMZRKVLDBS-VHEBQXMUSA-N
MW423.30 g/mol
LogP7.30
Rot. Bonds4

About 2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene

2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene (PubChem CID 134884928) has the molecular formula C20H14BrF3S and a molecular weight of 423.30 g/mol. Its IUPAC name is 2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene.

Molecular Properties

Compound Name2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene
PubChem CID134884928
Molecular FormulaC20H14BrF3S
Molecular Weight423.30 g/mol
Exact Mass422.00
IUPAC Name2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene
SMILESFC(F)(F)/C(=C(\CBr)Sc1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C20H14BrF3S/c21-13-18(25-17-8-2-1-3-9-17)19(20(22,23)24)16-11-10-14-6-4-5-7-15(14)12-16/h1-12H,13H2/b19-18+
InChIKeyIAJLSMZRKVLDBS-VHEBQXMUSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.30
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene?
The IUPAC name of 2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene (CID 134884928) is 2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene.
What is the SMILES notation for 2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene?
The canonical SMILES for 2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene is FC(F)(F)/C(=C(\CBr)Sc1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of 2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene?
The InChIKey is IAJLSMZRKVLDBS-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H14BrF3S/c21-13-18(25-17-8-2-1-3-9-17)19(20(22,23)24)16-11-10-14-6-4-5-7-15(14)12-16/h1-12H,13H2/b19-18+.
What are the key properties of 2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene?
2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene has a molecular weight of 423.30 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]naphthalene is sourced from PubChem (CID 134884928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).