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

C16H16ClFO — CID 81284211

IUPAC2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene
SMILESCOc1cc(C(Cl)c2cc(C)ccc2C)ccc1F
InChIInChI=1S/C16H16ClFO/c1-10-4-5-11(2)13(8-10)16(17)12-6-7-14(18)15(9-12)19-3/h4-9,16H,1-3H3
InChIKeyRXLQJZMLCZTCOQ-UHFFFAOYSA-N
MW278.75 g/mol
LogP4.78
Rot. Bonds3

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

2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene (PubChem CID 81284211) has the molecular formula C16H16ClFO and a molecular weight of 278.75 g/mol. Its IUPAC name is 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene
PubChem CID81284211
Molecular FormulaC16H16ClFO
Molecular Weight278.75 g/mol
Exact Mass278.09
IUPAC Name2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene
SMILESCOc1cc(C(Cl)c2cc(C)ccc2C)ccc1F
InChIInChI=1S/C16H16ClFO/c1-10-4-5-11(2)13(8-10)16(17)12-6-7-14(18)15(9-12)19-3/h4-9,16H,1-3H3
InChIKeyRXLQJZMLCZTCOQ-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.75
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1,4-dimethylbenzene
CID 63434490
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879803
1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61085061
1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
CID 61081551
2-[chloro-(2-methoxyphenyl)methyl]-1,4-dimethylbenzene
CID 55197746
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62865699
1-[chloro-(2,5-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 55197963
4-chloro-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-fluorobenzene
CID 63434447
1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene
CID 81289253
2-chloro-1-[chloro-(3,4-dimethylphenyl)methyl]-4-methylbenzene
CID 106862844
4-chloro-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427370
1-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-4-methylbenzene
CID 81112019

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene (CID 81284211) is 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene is COc1cc(C(Cl)c2cc(C)ccc2C)ccc1F.
What is the InChIKey of 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene?
The InChIKey is RXLQJZMLCZTCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFO/c1-10-4-5-11(2)13(8-10)16(17)12-6-7-14(18)15(9-12)19-3/h4-9,16H,1-3H3.
What are the key properties of 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene?
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene has a molecular weight of 278.75 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene is sourced from PubChem (CID 81284211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).