4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene

C17H22F4O — CID 18344312

IUPAC4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene
SMILESCCCOC1CCC(C(F)(F)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H22F4O/c1-2-9-22-14-6-4-13(5-7-14)17(20,21)11-12-3-8-15(18)16(19)10-12/h3,8,10,13-14H,2,4-7,9,11H2,1H3
InChIKeyLWELEWPMYQROPI-UHFFFAOYSA-N
MW318.35 g/mol
LogP5.13
Rot. Bonds6

About 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene

4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene (PubChem CID 18344312) has the molecular formula C17H22F4O and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene
PubChem CID18344312
Molecular FormulaC17H22F4O
Molecular Weight318.35 g/mol
Exact Mass318.16
IUPAC Name4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene
SMILESCCCOC1CCC(C(F)(F)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H22F4O/c1-2-9-22-14-6-4-13(5-7-14)17(20,21)11-12-3-8-15(18)16(19)10-12/h3,8,10,13-14H,2,4-7,9,11H2,1H3
InChIKeyLWELEWPMYQROPI-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene?
The IUPAC name of 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene (CID 18344312) is 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene is CCCOC1CCC(C(F)(F)Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene?
The InChIKey is LWELEWPMYQROPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4O/c1-2-9-22-14-6-4-13(5-7-14)17(20,21)11-12-3-8-15(18)16(19)10-12/h3,8,10,13-14H,2,4-7,9,11H2,1H3.
What are the key properties of 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene?
4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene has a molecular weight of 318.35 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-1,2-difluorobenzene is sourced from PubChem (CID 18344312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).