2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene

C17H18ClFO — CID 63444048

IUPAC2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene
SMILESCCOc1ccc(C)cc1C(Cl)c1cc(F)ccc1C
InChIInChI=1S/C17H18ClFO/c1-4-20-16-8-5-11(2)9-15(16)17(18)14-10-13(19)7-6-12(14)3/h5-10,17H,4H2,1-3H3
InChIKeyKPLWYHDKRVXHRO-UHFFFAOYSA-N
MW292.78 g/mol
LogP5.17
Rot. Bonds4

About 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene

2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene (PubChem CID 63444048) has the molecular formula C17H18ClFO and a molecular weight of 292.78 g/mol. Its IUPAC name is 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene
PubChem CID63444048
Molecular FormulaC17H18ClFO
Molecular Weight292.78 g/mol
Exact Mass292.10
IUPAC Name2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene
SMILESCCOc1ccc(C)cc1C(Cl)c1cc(F)ccc1C
InChIInChI=1S/C17H18ClFO/c1-4-20-16-8-5-11(2)9-15(16)17(18)14-10-13(19)7-6-12(14)3/h5-10,17H,4H2,1-3H3
InChIKeyKPLWYHDKRVXHRO-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.78
LogP ≤ 55.17
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-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82799142
2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene
CID 79206729
1-[chloro-(2-ethoxy-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 102884602
2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63429360
2-chloro-4-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1-fluorobenzene
CID 82879816
(2-chloro-4-fluorophenyl)-(2-ethoxy-5-methylphenyl)methanol
CID 62303344
2-(1-chloropropyl)-1-ethoxy-4-methylbenzene
CID 62302672
1,2-dichloro-3-[chloro-(2-ethoxy-5-methylphenyl)methyl]benzene
CID 63443873
2-[chloro-(2-methoxyphenyl)methyl]-1,4-dimethylbenzene
CID 55197746
N-[(2-ethoxy-5-methylphenyl)-(4-fluorophenyl)methyl]ethanamine
CID 62302327
(2-ethoxy-5-methylphenyl)-(3-fluorophenyl)methanol
CID 62301823
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene (CID 63444048) is 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene is CCOc1ccc(C)cc1C(Cl)c1cc(F)ccc1C.
What is the InChIKey of 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene?
The InChIKey is KPLWYHDKRVXHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO/c1-4-20-16-8-5-11(2)9-15(16)17(18)14-10-13(19)7-6-12(14)3/h5-10,17H,4H2,1-3H3.
What are the key properties of 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene?
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene has a molecular weight of 292.78 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 63444048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).