4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene

C17H16BrF — CID 162406072

IUPAC4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene
SMILESC/C(=C\c1ccc(-c2ccccc2)c(F)c1)CCBr
InChIInChI=1S/C17H16BrF/c1-13(9-10-18)11-14-7-8-16(17(19)12-14)15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3/b13-11+
InChIKeyAOKBRAVGCXOJHY-ACCUITESSA-N
MW319.22 g/mol
LogP5.68
Rot. Bonds4

About 4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene

4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene (PubChem CID 162406072) has the molecular formula C17H16BrF and a molecular weight of 319.22 g/mol. Its IUPAC name is 4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene.

Molecular Properties

Compound Name4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene
PubChem CID162406072
Molecular FormulaC17H16BrF
Molecular Weight319.22 g/mol
Exact Mass318.04
IUPAC Name4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene
SMILESC/C(=C\c1ccc(-c2ccccc2)c(F)c1)CCBr
InChIInChI=1S/C17H16BrF/c1-13(9-10-18)11-14-7-8-16(17(19)12-14)15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3/b13-11+
InChIKeyAOKBRAVGCXOJHY-ACCUITESSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.22
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-2-methylprop-1-enyl)-1,2-difluorobenzene
CID 79324340
(E)-3-[3-(2-fluorophenyl)phenyl]-2-methylprop-2-enoic acid
CID 170873482
[(3-fluoro-4-phenylphenyl)methylideneamino]thiourea
CID 168534334
2-fluoro-4-[(Z)-3-hydroxy-2-methylprop-1-enyl]phenol
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3-(4-chloro-3-fluorophenyl)-2-methylprop-2-en-1-ol
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3-(3-bromo-4-fluorophenyl)-2-methylprop-2-en-1-ol
CID 79334676
ethane;2-fluoro-1-phenyl-4-propan-2-ylbenzene
CID 144634978
4-chloro-2-fluoro-1-phenylbenzene
CID 18364130
[(E)-3-bromo-2-methylprop-1-enyl]benzene
CID 10910824
1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 174803768
CID 6375292
CID 6375292
1-(bromomethyl)-2,4-difluoro-5-phenylbenzene;1,5-difluoro-2-methyl-4-phenylbenzene
CID 158814146

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene?
The IUPAC name of 4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene (CID 162406072) is 4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene.
What is the SMILES notation for 4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene?
The canonical SMILES for 4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene is C/C(=C\c1ccc(-c2ccccc2)c(F)c1)CCBr.
What is the InChIKey of 4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene?
The InChIKey is AOKBRAVGCXOJHY-ACCUITESSA-N. The full InChI is InChI=1S/C17H16BrF/c1-13(9-10-18)11-14-7-8-16(17(19)12-14)15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3/b13-11+.
What are the key properties of 4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene?
4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene has a molecular weight of 319.22 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-bromo-2-methylbut-1-enyl]-2-fluoro-1-phenylbenzene is sourced from PubChem (CID 162406072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).