1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene

C17H13BrF4 — CID 132943042

IUPAC1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene
SMILESCc1ccc(/C(=C\C(F)(F)C(F)(F)Br)c2ccccc2)cc1
InChIInChI=1S/C17H13BrF4/c1-12-7-9-14(10-8-12)15(13-5-3-2-4-6-13)11-16(19,20)17(18,21)22/h2-11H,1H3/b15-11-
InChIKeyPZCYBDRXEOWMGJ-PTNGSMBKSA-N
MW373.19 g/mol
LogP6.05
Rot. Bonds4

About 1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene

1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene (PubChem CID 132943042) has the molecular formula C17H13BrF4 and a molecular weight of 373.19 g/mol. Its IUPAC name is 1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene
PubChem CID132943042
Molecular FormulaC17H13BrF4
Molecular Weight373.19 g/mol
Exact Mass372.01
IUPAC Name1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene
SMILESCc1ccc(/C(=C\C(F)(F)C(F)(F)Br)c2ccccc2)cc1
InChIInChI=1S/C17H13BrF4/c1-12-7-9-14(10-8-12)15(13-5-3-2-4-6-13)11-16(19,20)17(18,21)22/h2-11H,1H3/b15-11-
InChIKeyPZCYBDRXEOWMGJ-PTNGSMBKSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.19
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3,3-difluoro-1-phenylbut-1-enyl)benzene
CID 174901374
(8-chloro-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1-phenyloct-1-enyl)benzene
CID 100930798
1-methyl-4-[(E)-1-phenylbut-1-enyl]benzene
CID 102093677
1-[(E)-1,2-dibromo-2-phenylethenyl]-4-methylbenzene
CID 101391865
benzoic acid;4-methylbenzoic acid
CID 71272637
bromo(trifluoro)methane;toluene
CID 162166956
(NZ)-N-[(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-phenylbut-2-enylidene]hydroxylamine
CID 59364072
1-methyl-4-[(Z)-4,4,4-trifluoro-3-phenylbut-2-en-2-yl]benzene
CID 11747812
2-methyl-4,4-diphenylbut-3-en-2-amine
CID 11118093
1-(2,2-difluoro-1-phenylethenyl)-4-methylbenzene
CID 101461718
1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene
CID 143180234
1-methyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]benzene
CID 102129637

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene?
The IUPAC name of 1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene (CID 132943042) is 1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene.
What is the SMILES notation for 1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene?
The canonical SMILES for 1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene is Cc1ccc(/C(=C\C(F)(F)C(F)(F)Br)c2ccccc2)cc1.
What is the InChIKey of 1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene?
The InChIKey is PZCYBDRXEOWMGJ-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H13BrF4/c1-12-7-9-14(10-8-12)15(13-5-3-2-4-6-13)11-16(19,20)17(18,21)22/h2-11H,1H3/b15-11-.
What are the key properties of 1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene?
1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene has a molecular weight of 373.19 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene is sourced from PubChem (CID 132943042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).