5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene

C17H18ClFO — CID 65296547

IUPAC5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene
SMILESCOc1cccc(CC(Cl)c2cc(C)c(F)c(C)c2)c1
InChIInChI=1S/C17H18ClFO/c1-11-7-14(8-12(2)17(11)19)16(18)10-13-5-4-6-15(9-13)20-3/h4-9,16H,10H2,1-3H3
InChIKeyBVAZPVCQPFKRSF-UHFFFAOYSA-N
MW292.78 g/mol
LogP4.97
Rot. Bonds4

About 5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene

5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene (PubChem CID 65296547) has the molecular formula C17H18ClFO and a molecular weight of 292.78 g/mol. Its IUPAC name is 5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene
PubChem CID65296547
Molecular FormulaC17H18ClFO
Molecular Weight292.78 g/mol
Exact Mass292.10
IUPAC Name5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene
SMILESCOc1cccc(CC(Cl)c2cc(C)c(F)c(C)c2)c1
InChIInChI=1S/C17H18ClFO/c1-11-7-14(8-12(2)17(11)19)16(18)10-13-5-4-6-15(9-13)20-3/h4-9,16H,10H2,1-3H3
InChIKeyBVAZPVCQPFKRSF-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

1-(4-fluoro-3,5-dimethylphenyl)-2-(3-methoxyphenyl)ethanol
CID 65297136
4-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63543522
1-[1-chloro-2-(3-fluorophenyl)ethyl]-3-methoxybenzene
CID 63016090
1-[2-chloro-2-[4-(difluoromethoxy)phenyl]ethyl]-3-methoxybenzene
CID 63017955
1-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 61084057
1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene
CID 81307279
1,4-dibromo-2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5-methylbenzene
CID 81474199
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
1-(4-methoxy-3-methylphenyl)-2-(3-methoxyphenyl)ethanol
CID 61080511
2-chloro-1-[1-chloro-2-(3-methoxyphenyl)ethyl]-4-methoxybenzene
CID 63434678
1-(2,6-difluoro-3-methylphenyl)-2-(3-methoxyphenyl)ethanamine
CID 82814680
4-[1-chloro-2-(3-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284301

Frequently Asked Questions

What is the IUPAC name of 5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene?
The IUPAC name of 5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene (CID 65296547) is 5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene is COc1cccc(CC(Cl)c2cc(C)c(F)c(C)c2)c1.
What is the InChIKey of 5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene?
The InChIKey is BVAZPVCQPFKRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO/c1-11-7-14(8-12(2)17(11)19)16(18)10-13-5-4-6-15(9-13)20-3/h4-9,16H,10H2,1-3H3.
What are the key properties of 5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene?
5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-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-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 65296547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).