5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene

C15H12ClF3O — CID 63186404

IUPAC5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene
SMILESCOc1ccc(C(Cl)c2cc(F)c(F)c(F)c2)c(C)c1
InChIInChI=1S/C15H12ClF3O/c1-8-5-10(20-2)3-4-11(8)14(16)9-6-12(17)15(19)13(18)7-9/h3-7,14H,1-2H3
InChIKeyQGZVWVCWVQXANM-UHFFFAOYSA-N
MW300.71 g/mol
LogP4.75
Rot. Bonds3

About 5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene

5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene (PubChem CID 63186404) has the molecular formula C15H12ClF3O and a molecular weight of 300.71 g/mol. Its IUPAC name is 5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene
PubChem CID63186404
Molecular FormulaC15H12ClF3O
Molecular Weight300.71 g/mol
Exact Mass300.05
IUPAC Name5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene
SMILESCOc1ccc(C(Cl)c2cc(F)c(F)c(F)c2)c(C)c1
InChIInChI=1S/C15H12ClF3O/c1-8-5-10(20-2)3-4-11(8)14(16)9-6-12(17)15(19)13(18)7-9/h3-7,14H,1-2H3
InChIKeyQGZVWVCWVQXANM-UHFFFAOYSA-N
XLogP4.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 54.75
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

1-bromo-4-[chloro-(4-methoxy-2-methylphenyl)methyl]-2-fluorobenzene
CID 63430104
5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 55158103
1-[chloro-(3-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63430237
1-(4-chloro-3-fluorophenyl)-1-(4-methoxy-2-methylphenyl)-N-methylmethanamine
CID 107992337
2-chloro-1-[chloro-(3,4-difluorophenyl)methyl]-4-methoxybenzene
CID 63434674
1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63430154
5-[chloro-(4-methoxy-2-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 63430106
1-[chloro-(2,6-dimethoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 61084322
1-(2,6-difluoro-3-methylphenyl)-1-(4-methoxy-2-methylphenyl)-N-methylmethanamine
CID 82797199
2,2-dichloro-1-(4-methoxy-2-methylphenyl)ethanol
CID 164892247
5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63429318
1-[chloro-(2,5-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 55197963

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene (CID 63186404) is 5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene is COc1ccc(C(Cl)c2cc(F)c(F)c(F)c2)c(C)c1.
What is the InChIKey of 5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene?
The InChIKey is QGZVWVCWVQXANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O/c1-8-5-10(20-2)3-4-11(8)14(16)9-6-12(17)15(19)13(18)7-9/h3-7,14H,1-2H3.
What are the key properties of 5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene?
5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene has a molecular weight of 300.71 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(4-methoxy-2-methylphenyl)methyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 63186404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).