1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene

C17H15BrF2O — CID 139964874

IUPAC1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene
SMILESC=CCOc1c(C)cc(C)cc1-c1cc(F)c(F)cc1Br
InChIInChI=1S/C17H15BrF2O/c1-4-5-21-17-11(3)6-10(2)7-13(17)12-8-15(19)16(20)9-14(12)18/h4,6-9H,1,5H2,2-3H3
InChIKeyCECGHQCZJQLSAJ-UHFFFAOYSA-N
MW353.21 g/mol
LogP5.58
Rot. Bonds4

About 1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene

1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene (PubChem CID 139964874) has the molecular formula C17H15BrF2O and a molecular weight of 353.21 g/mol. Its IUPAC name is 1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene.

Molecular Properties

Compound Name1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene
PubChem CID139964874
Molecular FormulaC17H15BrF2O
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Name1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene
SMILESC=CCOc1c(C)cc(C)cc1-c1cc(F)c(F)cc1Br
InChIInChI=1S/C17H15BrF2O/c1-4-5-21-17-11(3)6-10(2)7-13(17)12-8-15(19)16(20)9-14(12)18/h4,6-9H,1,5H2,2-3H3
InChIKeyCECGHQCZJQLSAJ-UHFFFAOYSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.21
LogP ≤ 55.58
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-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene
CID 139964980
(3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid
CID 139964809
1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene
CID 177315432
bis(prop-2-enyl)-[2-(2,4,6-trimethylphenoxy)ethyl]azanium
CID 7442944
3,5-dimethyl-4-prop-2-enoxybenzaldehyde
CID 28932608
N-prop-2-enyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]prop-2-en-1-amine
CID 894966
2,4-dimethyl-1-prop-2-enoxybenzene
CID 3023179
5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene
CID 134877794
1,2,3,4-tetrafluoro-5-methyl-6-prop-2-enoxybenzene
CID 134259620
1-(2-but-3-enyl-3-methoxy-5-methylphenyl)-3-ethyl-5-methyl-2-prop-2-enoxybenzene
CID 145054483
1,2,4-trifluoro-5-prop-2-enoxybenzene
CID 130724512
N-[(5-bromo-3-methyl-2-prop-2-enoxyphenyl)methyl]cyclopropanamine
CID 112620424

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene?
The IUPAC name of 1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene (CID 139964874) is 1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene.
What is the SMILES notation for 1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene?
The canonical SMILES for 1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene is C=CCOc1c(C)cc(C)cc1-c1cc(F)c(F)cc1Br.
What is the InChIKey of 1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene?
The InChIKey is CECGHQCZJQLSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2O/c1-4-5-21-17-11(3)6-10(2)7-13(17)12-8-15(19)16(20)9-14(12)18/h4,6-9H,1,5H2,2-3H3.
What are the key properties of 1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene?
1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene has a molecular weight of 353.21 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3,5-dimethyl-2-prop-2-enoxyphenyl)-4,5-difluorobenzene is sourced from PubChem (CID 139964874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).