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

C18H25F3O — CID 18344313

IUPAC4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-2-fluoro-1-methylbenzene
SMILESCCCOC1CCC(C(F)(F)Cc2ccc(C)c(F)c2)CC1
InChIInChI=1S/C18H25F3O/c1-3-10-22-16-8-6-15(7-9-16)18(20,21)12-14-5-4-13(2)17(19)11-14/h4-5,11,15-16H,3,6-10,12H2,1-2H3
InChIKeyPRVCTQFXIONXGP-UHFFFAOYSA-N
MW314.39 g/mol
LogP5.30
Rot. Bonds6

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

4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-2-fluoro-1-methylbenzene (PubChem CID 18344313) has the molecular formula C18H25F3O and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-2-fluoro-1-methylbenzene
PubChem CID18344313
Molecular FormulaC18H25F3O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-2-fluoro-1-methylbenzene
SMILESCCCOC1CCC(C(F)(F)Cc2ccc(C)c(F)c2)CC1
InChIInChI=1S/C18H25F3O/c1-3-10-22-16-8-6-15(7-9-16)18(20,21)12-14-5-4-13(2)17(19)11-14/h4-5,11,15-16H,3,6-10,12H2,1-2H3
InChIKeyPRVCTQFXIONXGP-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.39
LogP ≤ 55.30
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]-2-fluoro-1-methylbenzene?
The IUPAC name of 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-2-fluoro-1-methylbenzene (CID 18344313) is 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-2-fluoro-1-methylbenzene is CCCOC1CCC(C(F)(F)Cc2ccc(C)c(F)c2)CC1.
What is the InChIKey of 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-2-fluoro-1-methylbenzene?
The InChIKey is PRVCTQFXIONXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O/c1-3-10-22-16-8-6-15(7-9-16)18(20,21)12-14-5-4-13(2)17(19)11-14/h4-5,11,15-16H,3,6-10,12H2,1-2H3.
What are the key properties of 4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-2-fluoro-1-methylbenzene?
4-[2,2-difluoro-2-(4-propoxycyclohexyl)ethyl]-2-fluoro-1-methylbenzene has a molecular weight of 314.39 g/mol, XLogP of 5.30, 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]-2-fluoro-1-methylbenzene is sourced from PubChem (CID 18344313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).