1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene

C13H9BrClFO2 — CID 90434559

IUPAC1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene
SMILESCOc1cccc(Oc2cc(Br)c(F)cc2Cl)c1
InChIInChI=1S/C13H9BrClFO2/c1-17-8-3-2-4-9(5-8)18-13-6-10(14)12(16)7-11(13)15/h2-7H,1H3
InChIKeyBUQJYEGMTFWPOA-UHFFFAOYSA-N
MW331.57 g/mol
LogP5.04
Rot. Bonds3

About 1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene

1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene (PubChem CID 90434559) has the molecular formula C13H9BrClFO2 and a molecular weight of 331.57 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene
PubChem CID90434559
Molecular FormulaC13H9BrClFO2
Molecular Weight331.57 g/mol
Exact Mass329.95
IUPAC Name1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene
SMILESCOc1cccc(Oc2cc(Br)c(F)cc2Cl)c1
InChIInChI=1S/C13H9BrClFO2/c1-17-8-3-2-4-9(5-8)18-13-6-10(14)12(16)7-11(13)15/h2-7H,1H3
InChIKeyBUQJYEGMTFWPOA-UHFFFAOYSA-N
XLogP5.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-chloro-2-fluoro-5-(4-methoxyphenoxy)benzene
CID 90434539
1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline
CID 158676801
1-methoxy-2-(3-methoxyphenoxy)benzene
CID 14020526
4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
CID 116736446
1-methoxy-3-[4-[4-(3-methoxyphenoxy)phenoxy]phenoxy]benzene
CID 139804491
1,4-dimethoxy-2-(3-methoxyphenoxy)benzene
CID 95561214
2-(3-bromo-4-fluorophenoxy)-6-chlorobenzaldehyde
CID 83233968
2-bromo-1-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxybenzene
CID 104707422
[4-chloro-2-(3-methoxyphenoxy)phenyl]methanamine
CID 63082834
(5-bromo-2-chloro-4-fluorophenyl) methyl carbonate
CID 54379718
azane;1,3-dimethoxybenzene
CID 70210283
tris(1,3-dimethoxybenzene);phosphane
CID 160853878

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene?
The IUPAC name of 1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene (CID 90434559) is 1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene.
What is the SMILES notation for 1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene?
The canonical SMILES for 1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene is COc1cccc(Oc2cc(Br)c(F)cc2Cl)c1.
What is the InChIKey of 1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene?
The InChIKey is BUQJYEGMTFWPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFO2/c1-17-8-3-2-4-9(5-8)18-13-6-10(14)12(16)7-11(13)15/h2-7H,1H3.
What are the key properties of 1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene?
1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene has a molecular weight of 331.57 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene is sourced from PubChem (CID 90434559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).