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

C17H11BrF6S — CID 101381807

IUPAC1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)/C(=C(/CBr)Sc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11BrF6S/c18-10-14(25-13-4-2-1-3-5-13)15(17(22,23)24)11-6-8-12(9-7-11)16(19,20)21/h1-9H,10H2/b15-14-
InChIKeyLARSDLQFPRMUHW-PFONDFGASA-N
MW441.23 g/mol
LogP7.17
Rot. Bonds4

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

1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene (PubChem CID 101381807) has the molecular formula C17H11BrF6S and a molecular weight of 441.23 g/mol. Its IUPAC name is 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene
PubChem CID101381807
Molecular FormulaC17H11BrF6S
Molecular Weight441.23 g/mol
Exact Mass439.97
IUPAC Name1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)/C(=C(/CBr)Sc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11BrF6S/c18-10-14(25-13-4-2-1-3-5-13)15(17(22,23)24)11-6-8-12(9-7-11)16(19,20)21/h1-9H,10H2/b15-14-
InChIKeyLARSDLQFPRMUHW-PFONDFGASA-N
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.23
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methoxybenzene
CID 101381812
1-(1-phenylethenyl)-4-(trifluoromethyl)benzene
CID 10634268
1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene
CID 102466577
CID 101352816
CID 101352816
3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 68849939
phenylsulfanylbenzene;trifluoromethylbenzene
CID 171924180
(1R)-4,4-bis(phenylsulfanyl)-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 10048442
2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 142893884
ethane;bis(trifluoromethylbenzene)
CID 142912000
(E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 175599105
CID 161391832
CID 161391832

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene (CID 101381807) is 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene is FC(F)(F)/C(=C(/CBr)Sc1ccccc1)c1ccc(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-(trifluoromethyl)benzene?
The InChIKey is LARSDLQFPRMUHW-PFONDFGASA-N. The full InChI is InChI=1S/C17H11BrF6S/c18-10-14(25-13-4-2-1-3-5-13)15(17(22,23)24)11-6-8-12(9-7-11)16(19,20)21/h1-9H,10H2/b15-14-.
What are the key properties of 1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene?
1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene has a molecular weight of 441.23 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 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-(trifluoromethyl)benzene is sourced from PubChem (CID 101381807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).