1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene

C18H20ClF — CID 115482844

IUPAC1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene
SMILESCCc1ccc(C(Cl)c2ccc(C)cc2F)cc1CC
InChIInChI=1S/C18H20ClF/c1-4-13-7-8-15(11-14(13)5-2)18(19)16-9-6-12(3)10-17(16)20/h6-11,18H,4-5H2,1-3H3
InChIKeyNSFFABJLJZSDMC-UHFFFAOYSA-N
MW290.81 g/mol
LogP5.59
Rot. Bonds4

About 1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene

1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene (PubChem CID 115482844) has the molecular formula C18H20ClF and a molecular weight of 290.81 g/mol. Its IUPAC name is 1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene
PubChem CID115482844
Molecular FormulaC18H20ClF
Molecular Weight290.81 g/mol
Exact Mass290.12
IUPAC Name1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene
SMILESCCc1ccc(C(Cl)c2ccc(C)cc2F)cc1CC
InChIInChI=1S/C18H20ClF/c1-4-13-7-8-15(11-14(13)5-2)18(19)16-9-6-12(3)10-17(16)20/h6-11,18H,4-5H2,1-3H3
InChIKeyNSFFABJLJZSDMC-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.81
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene
CID 115482894
1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene
CID 115482870
1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-methylbenzene
CID 107099347
2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran
CID 113319198
2-chloro-4-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1-fluorobenzene
CID 82879816
1-[2-chloro-2-(3,4-diethylphenyl)ethyl]-2,3-difluorobenzene
CID 115482884
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63434008
2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene
CID 63429958
2-bromo-4-[chloro-(2,5-diethylphenyl)methyl]-1-fluorobenzene
CID 107958899
1,2-diethyl-4-methylbenzene;methane
CID 174446118
1-butan-2-yl-2-fluoro-4-methylbenzene;ethane
CID 165138554
1-[chloro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzene
CID 63430183

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene?
The IUPAC name of 1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene (CID 115482844) is 1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene.
What is the SMILES notation for 1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene?
The canonical SMILES for 1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene is CCc1ccc(C(Cl)c2ccc(C)cc2F)cc1CC.
What is the InChIKey of 1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene?
The InChIKey is NSFFABJLJZSDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF/c1-4-13-7-8-15(11-14(13)5-2)18(19)16-9-6-12(3)10-17(16)20/h6-11,18H,4-5H2,1-3H3.
What are the key properties of 1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene?
1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene has a molecular weight of 290.81 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene is sourced from PubChem (CID 115482844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).