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

C15H17ClF4O — CID 20654136

IUPAC2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene
SMILESCCOC1CCC(c2cc(F)c(C(F)(F)Cl)c(F)c2)CC1
InChIInChI=1S/C15H17ClF4O/c1-2-21-11-5-3-9(4-6-11)10-7-12(17)14(13(18)8-10)15(16,19)20/h7-9,11H,2-6H2,1H3
InChIKeyIBOUYJDOUFUMOD-UHFFFAOYSA-N
MW324.75 g/mol
LogP5.32
Rot. Bonds4

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

2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene (PubChem CID 20654136) has the molecular formula C15H17ClF4O and a molecular weight of 324.75 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene
PubChem CID20654136
Molecular FormulaC15H17ClF4O
Molecular Weight324.75 g/mol
Exact Mass324.09
IUPAC Name2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene
SMILESCCOC1CCC(c2cc(F)c(C(F)(F)Cl)c(F)c2)CC1
InChIInChI=1S/C15H17ClF4O/c1-2-21-11-5-3-9(4-6-11)10-7-12(17)14(13(18)8-10)15(16,19)20/h7-9,11H,2-6H2,1H3
InChIKeyIBOUYJDOUFUMOD-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.75
LogP ≤ 55.32
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(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene
CID 18344229
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-2-(trifluoromethyl)benzene
CID 54565948
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20654096
2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870302
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethoxycyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59329733
2-[difluoro(iodo)methyl]-1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 20654197
2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 20653842
2-[4-[2-(4-chlorophenyl)ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866799
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654003
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane
CID 158294877

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene?
The IUPAC name of 2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene (CID 20654136) is 2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene?
The canonical SMILES for 2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene is CCOC1CCC(c2cc(F)c(C(F)(F)Cl)c(F)c2)CC1.
What is the InChIKey of 2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene?
The InChIKey is IBOUYJDOUFUMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF4O/c1-2-21-11-5-3-9(4-6-11)10-7-12(17)14(13(18)8-10)15(16,19)20/h7-9,11H,2-6H2,1H3.
What are the key properties of 2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene?
2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene has a molecular weight of 324.75 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene is sourced from PubChem (CID 20654136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).