2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene

C17H17ClF2O — CID 82799142

IUPAC2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
SMILESCCOc1ccc(C)cc1C(Cl)c1c(F)ccc(C)c1F
InChIInChI=1S/C17H17ClF2O/c1-4-21-14-8-5-10(2)9-12(14)16(18)15-13(19)7-6-11(3)17(15)20/h5-9,16H,4H2,1-3H3
InChIKeyJVAIBUGMSVWGER-UHFFFAOYSA-N
MW310.77 g/mol
LogP5.31
Rot. Bonds4

About 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene

2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene (PubChem CID 82799142) has the molecular formula C17H17ClF2O and a molecular weight of 310.77 g/mol. Its IUPAC name is 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
PubChem CID82799142
Molecular FormulaC17H17ClF2O
Molecular Weight310.77 g/mol
Exact Mass310.09
IUPAC Name2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
SMILESCCOc1ccc(C)cc1C(Cl)c1c(F)ccc(C)c1F
InChIInChI=1S/C17H17ClF2O/c1-4-21-14-8-5-10(2)9-12(14)16(18)15-13(19)7-6-11(3)17(15)20/h5-9,16H,4H2,1-3H3
InChIKeyJVAIBUGMSVWGER-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.77
LogP ≤ 55.31
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]-4-fluoro-1-methylbenzene
CID 63444048
2-chloro-4-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1-fluorobenzene
CID 82879816
1-[chloro-(2-ethoxy-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 102884602
(2,6-difluorophenyl)-(2-ethoxy-5-methylphenyl)methanamine
CID 62302991
2-(1-chloropropyl)-1-ethoxy-4-methylbenzene
CID 62302672
2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene
CID 79206729
2-bromo-4-[chloro-(2-fluoro-5-methylphenyl)methyl]-1-ethoxybenzene
CID 104661476
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
2-[chloro-(4-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816333
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816267
2-[chloro-(2,4-difluorophenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816483
1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene
CID 82816424

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The IUPAC name of 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene (CID 82799142) is 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene.
What is the SMILES notation for 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The canonical SMILES for 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene is CCOc1ccc(C)cc1C(Cl)c1c(F)ccc(C)c1F.
What is the InChIKey of 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The InChIKey is JVAIBUGMSVWGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2O/c1-4-21-14-8-5-10(2)9-12(14)16(18)15-13(19)7-6-11(3)17(15)20/h5-9,16H,4H2,1-3H3.
What are the key properties of 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene has a molecular weight of 310.77 g/mol, XLogP of 5.31, 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]-1,3-difluoro-4-methylbenzene is sourced from PubChem (CID 82799142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).