1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene

C15H12ClF3O2 — CID 103304043

IUPAC1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
SMILESCOc1ccc(C(Cl)c2cc(F)c(F)cc2F)c(OC)c1
InChIInChI=1S/C15H12ClF3O2/c1-20-8-3-4-9(14(5-8)21-2)15(16)10-6-12(18)13(19)7-11(10)17/h3-7,15H,1-2H3
InChIKeyWDNSDTLEQYNDJY-UHFFFAOYSA-N
MW316.71 g/mol
LogP4.45
Rot. Bonds4

About 1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene

1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene (PubChem CID 103304043) has the molecular formula C15H12ClF3O2 and a molecular weight of 316.71 g/mol. Its IUPAC name is 1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene.

Molecular Properties

Compound Name1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
PubChem CID103304043
Molecular FormulaC15H12ClF3O2
Molecular Weight316.71 g/mol
Exact Mass316.05
IUPAC Name1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
SMILESCOc1ccc(C(Cl)c2cc(F)c(F)cc2F)c(OC)c1
InChIInChI=1S/C15H12ClF3O2/c1-20-8-3-4-9(14(5-8)21-2)15(16)10-6-12(18)13(19)7-11(10)17/h3-7,15H,1-2H3
InChIKeyWDNSDTLEQYNDJY-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[chloro-(2-fluoro-5-methylphenyl)methyl]-2,4-dimethoxybenzene
CID 62511020
1-bromo-2-[chloro-(2,4-dimethoxyphenyl)methyl]-4-fluorobenzene
CID 63433665
1-(1-chloro-2,2-difluoroethyl)-2,4-dimethoxybenzene
CID 103514415
1-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,4-dimethoxybenzene
CID 107991463
1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 82771219
1,4-dibromo-2-[chloro-(2,4-dimethoxyphenyl)methyl]benzene
CID 63429476
(4-chloro-2-fluorophenyl)-(2,4-dimethoxyphenyl)methanamine
CID 43197289
1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400059
1-[chloro-(2,4-difluorophenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62866237
1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene
CID 61084063
1-chloro-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
CID 116962062
1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399649

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene?
The IUPAC name of 1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene (CID 103304043) is 1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene.
What is the SMILES notation for 1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene?
The canonical SMILES for 1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene is COc1ccc(C(Cl)c2cc(F)c(F)cc2F)c(OC)c1.
What is the InChIKey of 1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene?
The InChIKey is WDNSDTLEQYNDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O2/c1-20-8-3-4-9(14(5-8)21-2)15(16)10-6-12(18)13(19)7-11(10)17/h3-7,15H,1-2H3.
What are the key properties of 1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene?
1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene has a molecular weight of 316.71 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene is sourced from PubChem (CID 103304043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).