1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene

C14H9Cl2F3O — CID 79756898

IUPAC1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene
SMILESCOc1ccc(C(Cl)c2ccc(F)c(F)c2F)cc1Cl
InChIInChI=1S/C14H9Cl2F3O/c1-20-11-5-2-7(6-9(11)15)12(16)8-3-4-10(17)14(19)13(8)18/h2-6,12H,1H3
InChIKeyDIJJPRUKQCBITL-UHFFFAOYSA-N
MW321.13 g/mol
LogP5.09
Rot. Bonds3

About 1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene

1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene (PubChem CID 79756898) has the molecular formula C14H9Cl2F3O and a molecular weight of 321.13 g/mol. Its IUPAC name is 1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene.

Molecular Properties

Compound Name1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene
PubChem CID79756898
Molecular FormulaC14H9Cl2F3O
Molecular Weight321.13 g/mol
Exact Mass320.00
IUPAC Name1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene
SMILESCOc1ccc(C(Cl)c2ccc(F)c(F)c2F)cc1Cl
InChIInChI=1S/C14H9Cl2F3O/c1-20-11-5-2-7(6-9(11)15)12(16)8-3-4-10(17)14(19)13(8)18/h2-6,12H,1H3
InChIKeyDIJJPRUKQCBITL-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.13
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[chloro-(4-chloro-2-methylphenyl)methyl]-1-methoxybenzene
CID 114028096
2-chloro-4-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-fluorobenzene
CID 82879437
1,3-dichloro-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
CID 55198869
1,2-dichloro-3-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
CID 63428742
1-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 82876669
2-chloro-4-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1-methylbenzene
CID 113425550
4-chloro-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-fluorobenzene
CID 63434447
1-(4-chloro-2-fluorophenyl)-1-(3-chloro-4-methoxyphenyl)-N-methylmethanamine
CID 43480929
2-chloro-4-[chloro-(4-methylphenyl)methyl]-1-methoxybenzene
CID 55198679
2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene
CID 79217437
(3-chloro-4-methoxyphenyl)-(4-fluorophenyl)methanol
CID 61100698
(3-chloro-4-methoxyphenyl)-(2,4-dichlorophenyl)methanol
CID 61101565

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene?
The IUPAC name of 1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene (CID 79756898) is 1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene.
What is the SMILES notation for 1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene?
The canonical SMILES for 1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene is COc1ccc(C(Cl)c2ccc(F)c(F)c2F)cc1Cl.
What is the InChIKey of 1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene?
The InChIKey is DIJJPRUKQCBITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3O/c1-20-11-5-2-7(6-9(11)15)12(16)8-3-4-10(17)14(19)13(8)18/h2-6,12H,1H3.
What are the key properties of 1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene?
1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene has a molecular weight of 321.13 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene is sourced from PubChem (CID 79756898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).