5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene

C17H18ClFO — CID 83067979

IUPAC5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(C(Cl)Cc2ccc(F)cc2)cc1C
InChIInChI=1S/C17H18ClFO/c1-11-8-14(9-12(2)17(11)20-3)16(18)10-13-4-6-15(19)7-5-13/h4-9,16H,10H2,1-3H3
InChIKeySPLFTUDJOUGJIU-UHFFFAOYSA-N
MW292.78 g/mol
LogP4.97
Rot. Bonds4

About 5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene

5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene (PubChem CID 83067979) has the molecular formula C17H18ClFO and a molecular weight of 292.78 g/mol. Its IUPAC name is 5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
PubChem CID83067979
Molecular FormulaC17H18ClFO
Molecular Weight292.78 g/mol
Exact Mass292.10
IUPAC Name5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(C(Cl)Cc2ccc(F)cc2)cc1C
InChIInChI=1S/C17H18ClFO/c1-11-8-14(9-12(2)17(11)20-3)16(18)10-13-4-6-15(19)7-5-13/h4-9,16H,10H2,1-3H3
InChIKeySPLFTUDJOUGJIU-UHFFFAOYSA-N
XLogP4.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.78
LogP ≤ 54.97
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

5-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
CID 83044402
4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63427622
1-[2-chloro-2-(4-ethylphenyl)ethyl]-4-fluorobenzene
CID 63431842
5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene
CID 65296547
4-[2-(4-bromophenyl)-1-chloroethyl]-1-methoxy-2-methylbenzene
CID 63434623
4-[1-chloro-2-(4-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284003
1-[1-chloro-2-(4-fluorophenyl)ethyl]-4-iodobenzene
CID 55224826
5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
CID 83044581
1,4-dibromo-2-[1-chloro-2-(4-fluorophenyl)ethyl]-5-methylbenzene
CID 81472720
2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene
CID 63049684
2-chloro-4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1-methylbenzene
CID 63520416
4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63542159

Frequently Asked Questions

What is the IUPAC name of 5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene?
The IUPAC name of 5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene (CID 83067979) is 5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene is COc1c(C)cc(C(Cl)Cc2ccc(F)cc2)cc1C.
What is the InChIKey of 5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene?
The InChIKey is SPLFTUDJOUGJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO/c1-11-8-14(9-12(2)17(11)20-3)16(18)10-13-4-6-15(19)7-5-13/h4-9,16H,10H2,1-3H3.
What are the key properties of 5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene?
5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene has a molecular weight of 292.78 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 83067979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).