1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene

C17H14BrF3OS — CID 101381812

IUPAC1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene
SMILESCOc1ccc(/C(=C(\CBr)Sc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14BrF3OS/c1-22-13-9-7-12(8-10-13)16(17(19,20)21)15(11-18)23-14-5-3-2-4-6-14/h2-10H,11H2,1H3/b16-15-
InChIKeyMDIDYLWDAPUXIH-NXVVXOECSA-N
MW403.26 g/mol
LogP6.16
Rot. Bonds5

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

1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene (PubChem CID 101381812) has the molecular formula C17H14BrF3OS and a molecular weight of 403.26 g/mol. Its IUPAC name is 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene
PubChem CID101381812
Molecular FormulaC17H14BrF3OS
Molecular Weight403.26 g/mol
Exact Mass401.99
IUPAC Name1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene
SMILESCOc1ccc(/C(=C(\CBr)Sc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14BrF3OS/c1-22-13-9-7-12(8-10-13)16(17(19,20)21)15(11-18)23-14-5-3-2-4-6-14/h2-10H,11H2,1H3/b16-15-
InChIKeyMDIDYLWDAPUXIH-NXVVXOECSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.26
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene
CID 101381823
1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene
CID 101381807
1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene
CID 102466577
1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene
CID 10949406
1-fluoro-4-[(Z)-3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]benzene
CID 21274917
1-methoxy-4-[(Z)-1,1,1-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]benzene
CID 10958235
1-(2,2-difluoro-2-phenylsulfanylethyl)-4-methoxybenzene
CID 132608190
1-methoxy-4-[(E)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethenyl]sulfanylbenzene
CID 14909159
1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene
CID 100949288
anisole;2,2,2-trifluoroacetic acid
CID 66633105
S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate
CID 102048729
3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene?
The IUPAC name of 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene (CID 101381812) is 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene?
The canonical SMILES for 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene is COc1ccc(/C(=C(\CBr)Sc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene?
The InChIKey is MDIDYLWDAPUXIH-NXVVXOECSA-N. The full InChI is InChI=1S/C17H14BrF3OS/c1-22-13-9-7-12(8-10-13)16(17(19,20)21)15(11-18)23-14-5-3-2-4-6-14/h2-10H,11H2,1H3/b16-15-.
What are the key properties of 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene?
1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene has a molecular weight of 403.26 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene is sourced from PubChem (CID 101381812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).