2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene

C16H13ClF4OS — CID 20654138

IUPAC2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene
SMILESCCSc1ccc(COc2cc(F)c(C(F)(F)Cl)c(F)c2)cc1
InChIInChI=1S/C16H13ClF4OS/c1-2-23-12-5-3-10(4-6-12)9-22-11-7-13(18)15(14(19)8-11)16(17,20)21/h3-8H,2,9H2,1H3
InChIKeyRXSFOPVVKCQLJA-UHFFFAOYSA-N
MW364.79 g/mol
LogP5.94
Rot. Bonds6

About 2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene

2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene (PubChem CID 20654138) has the molecular formula C16H13ClF4OS and a molecular weight of 364.79 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene
PubChem CID20654138
Molecular FormulaC16H13ClF4OS
Molecular Weight364.79 g/mol
Exact Mass364.03
IUPAC Name2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene
SMILESCCSc1ccc(COc2cc(F)c(C(F)(F)Cl)c(F)c2)cc1
InChIInChI=1S/C16H13ClF4OS/c1-2-23-12-5-3-10(4-6-12)9-22-11-7-13(18)15(14(19)8-11)16(17,20)21/h3-8H,2,9H2,1H3
InChIKeyRXSFOPVVKCQLJA-UHFFFAOYSA-N
XLogP5.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.79
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene?
The IUPAC name of 2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene (CID 20654138) is 2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene?
The canonical SMILES for 2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene is CCSc1ccc(COc2cc(F)c(C(F)(F)Cl)c(F)c2)cc1.
What is the InChIKey of 2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene?
The InChIKey is RXSFOPVVKCQLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4OS/c1-2-23-12-5-3-10(4-6-12)9-22-11-7-13(18)15(14(19)8-11)16(17,20)21/h3-8H,2,9H2,1H3.
What are the key properties of 2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene?
2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene has a molecular weight of 364.79 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene is sourced from PubChem (CID 20654138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).