2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane

C12H13ClF2O2 — CID 79730638

IUPAC2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane
SMILESCc1cc(C(Cl)C2COCCO2)c(F)cc1F
InChIInChI=1S/C12H13ClF2O2/c1-7-4-8(10(15)5-9(7)14)12(13)11-6-16-2-3-17-11/h4-5,11-12H,2-3,6H2,1H3
InChIKeyRXVMAPBEEADHHJ-UHFFFAOYSA-N
MW262.68 g/mol
LogP2.97
Rot. Bonds2

About 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane

2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane (PubChem CID 79730638) has the molecular formula C12H13ClF2O2 and a molecular weight of 262.68 g/mol. Its IUPAC name is 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane
PubChem CID79730638
Molecular FormulaC12H13ClF2O2
Molecular Weight262.68 g/mol
Exact Mass262.06
IUPAC Name2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane
SMILESCc1cc(C(Cl)C2COCCO2)c(F)cc1F
InChIInChI=1S/C12H13ClF2O2/c1-7-4-8(10(15)5-9(7)14)12(13)11-6-16-2-3-17-11/h4-5,11-12H,2-3,6H2,1H3
InChIKeyRXVMAPBEEADHHJ-UHFFFAOYSA-N
XLogP2.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.68
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-difluoro-5-methylphenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
CID 79725090
2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane
CID 62805650
2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane
CID 55119715
(2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine
CID 113319410
1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane
CID 79724465
7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 79730357
(2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol
CID 79731520
1,4-dioxan-2-yl-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106883666
1-(2,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 55120045
2-[3-chloro-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79730448
[1,4-dioxan-2-yl-(4-fluoro-2-methylphenyl)methyl]hydrazine
CID 105302410
N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
CID 107476476

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane?
The IUPAC name of 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane (CID 79730638) is 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane.
What is the SMILES notation for 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane?
The canonical SMILES for 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane is Cc1cc(C(Cl)C2COCCO2)c(F)cc1F.
What is the InChIKey of 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane?
The InChIKey is RXVMAPBEEADHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O2/c1-7-4-8(10(15)5-9(7)14)12(13)11-6-16-2-3-17-11/h4-5,11-12H,2-3,6H2,1H3.
What are the key properties of 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane?
2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane has a molecular weight of 262.68 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane is sourced from PubChem (CID 79730638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).