1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene

C13H8Cl3FO — CID 134626763

IUPAC1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene
SMILESCOc1c(F)cccc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl3FO/c1-18-13-8(3-2-4-11(13)17)7-5-9(14)12(16)10(15)6-7/h2-6H,1H3
InChIKeyRSDWPPGQAWXUIB-UHFFFAOYSA-N
MW305.56 g/mol
LogP5.46
Rot. Bonds2

About 1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene

1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene (PubChem CID 134626763) has the molecular formula C13H8Cl3FO and a molecular weight of 305.56 g/mol. Its IUPAC name is 1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene.

Molecular Properties

Compound Name1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene
PubChem CID134626763
Molecular FormulaC13H8Cl3FO
Molecular Weight305.56 g/mol
Exact Mass303.96
IUPAC Name1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene
SMILESCOc1c(F)cccc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl3FO/c1-18-13-8(3-2-4-11(13)17)7-5-9(14)12(16)10(15)6-7/h2-6H,1H3
InChIKeyRSDWPPGQAWXUIB-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene?
The IUPAC name of 1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene (CID 134626763) is 1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene.
What is the SMILES notation for 1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene?
The canonical SMILES for 1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene is COc1c(F)cccc1-c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene?
The InChIKey is RSDWPPGQAWXUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3FO/c1-18-13-8(3-2-4-11(13)17)7-5-9(14)12(16)10(15)6-7/h2-6H,1H3.
What are the key properties of 1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene?
1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene has a molecular weight of 305.56 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-5-(3-fluoro-2-methoxyphenyl)benzene is sourced from PubChem (CID 134626763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).