1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one

C18H22F2O3 — CID 67803276

IUPAC1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one
SMILESCCC(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2O3/c1-2-15(21)18(8-9-18)17(23-16-5-3-4-10-22-16)13-7-6-12(19)11-14(13)20/h6-7,11,16-17H,2-5,8-10H2,1H3
InChIKeyDZOOTMFXFUDHJU-UHFFFAOYSA-N
MW324.37 g/mol
LogP4.31
Rot. Bonds6

About 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one

1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one (PubChem CID 67803276) has the molecular formula C18H22F2O3 and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one
PubChem CID67803276
Molecular FormulaC18H22F2O3
Molecular Weight324.37 g/mol
Exact Mass324.15
IUPAC Name1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one
SMILESCCC(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2O3/c1-2-15(21)18(8-9-18)17(23-16-5-3-4-10-22-16)13-7-6-12(19)11-14(13)20/h6-7,11,16-17H,2-5,8-10H2,1H3
InChIKeyDZOOTMFXFUDHJU-UHFFFAOYSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one (CID 67803276) is 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one.
What is the SMILES notation for 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one is CCC(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one?
The InChIKey is DZOOTMFXFUDHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O3/c1-2-15(21)18(8-9-18)17(23-16-5-3-4-10-22-16)13-7-6-12(19)11-14(13)20/h6-7,11,16-17H,2-5,8-10H2,1H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one?
1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one has a molecular weight of 324.37 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one is sourced from PubChem (CID 67803276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).