2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene

C16H16ClFO3 — CID 65431934

IUPAC2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene
SMILESCOc1ccc(C(Cl)c2c(F)cccc2OC)cc1OC
InChIInChI=1S/C16H16ClFO3/c1-19-12-8-7-10(9-14(12)21-3)16(17)15-11(18)5-4-6-13(15)20-2/h4-9,16H,1-3H3
InChIKeyKOQJABCQQBYMPQ-UHFFFAOYSA-N
MW310.75 g/mol
LogP4.18
Rot. Bonds5

About 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene

2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene (PubChem CID 65431934) has the molecular formula C16H16ClFO3 and a molecular weight of 310.75 g/mol. Its IUPAC name is 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene
PubChem CID65431934
Molecular FormulaC16H16ClFO3
Molecular Weight310.75 g/mol
Exact Mass310.08
IUPAC Name2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene
SMILESCOc1ccc(C(Cl)c2c(F)cccc2OC)cc1OC
InChIInChI=1S/C16H16ClFO3/c1-19-12-8-7-10(9-14(12)21-3)16(17)15-11(18)5-4-6-13(15)20-2/h4-9,16H,1-3H3
InChIKeyKOQJABCQQBYMPQ-UHFFFAOYSA-N
XLogP4.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene
CID 61081731
2-[(4-bromophenyl)-chloromethyl]-1-fluoro-3-methoxybenzene
CID 65434828
2-bromo-4-[chloro-(2-fluoro-6-methoxyphenyl)methyl]-1-ethoxybenzene
CID 104661629
2-[chloro-(2-fluoro-6-methoxyphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 65434058
1-(2,6-difluorophenyl)-1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 43481181
1-[chloro-(2-fluoro-6-methoxyphenyl)methyl]-2,4-dimethylbenzene
CID 65432513
[(2-chloro-6-fluorophenyl)-(3,4-dimethoxyphenyl)methyl]hydrazine
CID 105301084
2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene
CID 61082924
2-[chloro-(2,6-dimethoxyphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 61085421
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879803
2-bromo-3-chloro-5-[chloro-(2-fluoro-6-methoxyphenyl)methyl]thiophene
CID 80533282
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propan-2-amine
CID 115705454

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene?
The IUPAC name of 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene (CID 65431934) is 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene.
What is the SMILES notation for 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene?
The canonical SMILES for 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene is COc1ccc(C(Cl)c2c(F)cccc2OC)cc1OC.
What is the InChIKey of 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene?
The InChIKey is KOQJABCQQBYMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFO3/c1-19-12-8-7-10(9-14(12)21-3)16(17)15-11(18)5-4-6-13(15)20-2/h4-9,16H,1-3H3.
What are the key properties of 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene?
2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene has a molecular weight of 310.75 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3,4-dimethoxyphenyl)methyl]-1-fluoro-3-methoxybenzene is sourced from PubChem (CID 65431934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).