1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene

C21H15BrF2O — CID 139964980

IUPAC1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene
SMILESC=CCOc1c(-c2ccccc2)cccc1-c1cc(F)c(F)cc1Br
InChIInChI=1S/C21H15BrF2O/c1-2-11-25-21-15(14-7-4-3-5-8-14)9-6-10-16(21)17-12-19(23)20(24)13-18(17)22/h2-10,12-13H,1,11H2
InChIKeyHFMFZUJJVPVELS-UHFFFAOYSA-N
MW401.25 g/mol
LogP6.63
Rot. Bonds5

About 1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene

1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene (PubChem CID 139964980) has the molecular formula C21H15BrF2O and a molecular weight of 401.25 g/mol. Its IUPAC name is 1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene.

Molecular Properties

Compound Name1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene
PubChem CID139964980
Molecular FormulaC21H15BrF2O
Molecular Weight401.25 g/mol
Exact Mass400.03
IUPAC Name1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene
SMILESC=CCOc1c(-c2ccccc2)cccc1-c1cc(F)c(F)cc1Br
InChIInChI=1S/C21H15BrF2O/c1-2-11-25-21-15(14-7-4-3-5-8-14)9-6-10-16(21)17-12-19(23)20(24)13-18(17)22/h2-10,12-13H,1,11H2
InChIKeyHFMFZUJJVPVELS-UHFFFAOYSA-N
XLogP6.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.25
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-phenyl-2-prop-2-enoxybenzene
CID 18347636
1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene
CID 139964874
1-(5-bromo-2,4-difluorophenyl)-5-phenylnaphthalene
CID 177290273
cyclopenta-1,3-dien-1-yl-dimethyl-[(3-phenyl-2-prop-2-enoxyphenyl)methyl]silane
CID 139964888
2-ethoxy-1,3-diphenylbenzene;zinc
CID 175181234
1-(2,5-dibromo-4-naphthalen-1-ylphenyl)naphthalene
CID 18454866
3-fluoro-2-prop-2-enoxybenzaldehyde
CID 112611625
6-(4-methylphenyl)-4-phenyl-5-prop-2-enoxy-1H-pyridin-2-one
CID 171904871
1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid
CID 158649476
1-bromo-3-propan-2-yl-2-prop-2-enoxybenzene
CID 86080523
1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine
CID 139705769
3-methyl-4,6-diphenyl-2-prop-2-enoxypyridine
CID 141482512

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene?
The IUPAC name of 1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene (CID 139964980) is 1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene.
What is the SMILES notation for 1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene?
The canonical SMILES for 1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene is C=CCOc1c(-c2ccccc2)cccc1-c1cc(F)c(F)cc1Br.
What is the InChIKey of 1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene?
The InChIKey is HFMFZUJJVPVELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2O/c1-2-11-25-21-15(14-7-4-3-5-8-14)9-6-10-16(21)17-12-19(23)20(24)13-18(17)22/h2-10,12-13H,1,11H2.
What are the key properties of 1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene?
1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene has a molecular weight of 401.25 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene is sourced from PubChem (CID 139964980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).