5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene

C17H17ClF2O — CID 63567841

IUPAC5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene
SMILESCc1ccc(C(C)C)c(Oc2c(F)cc(CCl)cc2F)c1
InChIInChI=1S/C17H17ClF2O/c1-10(2)13-5-4-11(3)6-16(13)21-17-14(19)7-12(9-18)8-15(17)20/h4-8,10H,9H2,1-3H3
InChIKeyJMULXPTXGSIJAN-UHFFFAOYSA-N
MW310.77 g/mol
LogP5.93
Rot. Bonds4

About 5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene

5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene (PubChem CID 63567841) has the molecular formula C17H17ClF2O and a molecular weight of 310.77 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene
PubChem CID63567841
Molecular FormulaC17H17ClF2O
Molecular Weight310.77 g/mol
Exact Mass310.09
IUPAC Name5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene
SMILESCc1ccc(C(C)C)c(Oc2c(F)cc(CCl)cc2F)c1
InChIInChI=1S/C17H17ClF2O/c1-10(2)13-5-4-11(3)6-16(13)21-17-14(19)7-12(9-18)8-15(17)20/h4-8,10H,9H2,1-3H3
InChIKeyJMULXPTXGSIJAN-UHFFFAOYSA-N
XLogP5.93
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 ≤ 55.93
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

5-(chloromethyl)-1,3-difluoro-2-(2-methoxy-4-methylphenoxy)benzene
CID 63075510
4-(chloromethyl)-3-fluoro-2-(5-methyl-2-propan-2-ylphenoxy)pyridine
CID 105383793
1-[3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-N-methylmethanamine
CID 43282865
5-(chloromethyl)-1,3-difluoro-2-(2-fluorophenoxy)benzene
CID 63076204
5-(bromomethyl)-1,3-difluoro-2-(2-propan-2-ylphenoxy)benzene
CID 107087316
[4-chloro-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]methanol
CID 114846021
[4-(4-bromo-2-propan-2-ylphenoxy)-3,5-difluorophenyl]methanol
CID 115402414
2-[4-(chloromethyl)-2-fluorophenoxy]-1-fluoro-4-methylbenzene
CID 64856384
4-(chloromethyl)-2-fluoro-1-(2-propan-2-ylphenoxy)benzene
CID 28947258
2-(chloromethyl)-4-(5-methyl-2-propan-2-ylphenoxy)pyridine
CID 61269909
3-[4-(chloromethyl)-2,6-difluorophenoxy]-2-ethyl-6-methylpyridine
CID 103175217
1-[4-(2,4-dimethylphenoxy)-3,5-difluorophenyl]propan-2-amine
CID 63817006

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene?
The IUPAC name of 5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene (CID 63567841) is 5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene.
What is the SMILES notation for 5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene?
The canonical SMILES for 5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene is Cc1ccc(C(C)C)c(Oc2c(F)cc(CCl)cc2F)c1.
What is the InChIKey of 5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene?
The InChIKey is JMULXPTXGSIJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2O/c1-10(2)13-5-4-11(3)6-16(13)21-17-14(19)7-12(9-18)8-15(17)20/h4-8,10H,9H2,1-3H3.
What are the key properties of 5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene?
5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene has a molecular weight of 310.77 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene is sourced from PubChem (CID 63567841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).