4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene

C14H11BrClFO — CID 138618371

IUPAC4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene
SMILESCOc1ccc(Cl)cc1C1=C(Br)C=CCC=C1F
InChIInChI=1S/C14H11BrClFO/c1-18-13-7-6-9(16)8-10(13)14-11(15)4-2-3-5-12(14)17/h2,4-8H,3H2,1H3
InChIKeyQNJQKMSIHXUXKA-UHFFFAOYSA-N
MW329.60 g/mol
LogP5.27
Rot. Bonds2

About 4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene

4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene (PubChem CID 138618371) has the molecular formula C14H11BrClFO and a molecular weight of 329.60 g/mol. Its IUPAC name is 4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene
PubChem CID138618371
Molecular FormulaC14H11BrClFO
Molecular Weight329.60 g/mol
Exact Mass327.97
IUPAC Name4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene
SMILESCOc1ccc(Cl)cc1C1=C(Br)C=CCC=C1F
InChIInChI=1S/C14H11BrClFO/c1-18-13-7-6-9(16)8-10(13)14-11(15)4-2-3-5-12(14)17/h2,4-8H,3H2,1H3
InChIKeyQNJQKMSIHXUXKA-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.60
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 134629660
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5-chloro-1-(5-chloro-2-methoxyphenyl)-2,3-dimethoxybenzene
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2-(5-bromo-2-methoxyphenyl)-4,6-dichloro-5-fluoropyrimidine
CID 80550488
2-bromo-5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazole
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1-(4-bromo-2-fluorophenyl)-4-chloro-2-methoxybenzene
CID 146321762
1,4-dichloro-2-(3-fluoro-4-methoxyphenyl)benzene
CID 119008746
(3-bromo-4-methoxyphenyl)-(4-chloro-2-fluorophenyl)methanone
CID 43339851
7-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine
CID 91468351
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CID 127033485
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene?
The IUPAC name of 4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene (CID 138618371) is 4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene.
What is the SMILES notation for 4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene?
The canonical SMILES for 4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene is COc1ccc(Cl)cc1C1=C(Br)C=CCC=C1F.
What is the InChIKey of 4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene?
The InChIKey is QNJQKMSIHXUXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFO/c1-18-13-7-6-9(16)8-10(13)14-11(15)4-2-3-5-12(14)17/h2,4-8H,3H2,1H3.
What are the key properties of 4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene?
4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene has a molecular weight of 329.60 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(5-chloro-2-methoxyphenyl)-2-fluorocyclohepta-1,3,5-triene is sourced from PubChem (CID 138618371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).