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

C17H20F2O3 — CID 67803550

IUPAC1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone
SMILESCC(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H20F2O3/c1-11(20)17(7-8-17)16(22-15-4-2-3-9-21-15)13-6-5-12(18)10-14(13)19/h5-6,10,15-16H,2-4,7-9H2,1H3
InChIKeyMKCHMQZRTXRNHJ-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.92
Rot. Bonds5

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

1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone (PubChem CID 67803550) has the molecular formula C17H20F2O3 and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone
PubChem CID67803550
Molecular FormulaC17H20F2O3
Molecular Weight310.34 g/mol
Exact Mass310.14
IUPAC Name1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone
SMILESCC(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H20F2O3/c1-11(20)17(7-8-17)16(22-15-4-2-3-9-21-15)13-6-5-12(18)10-14(13)19/h5-6,10,15-16H,2-4,7-9H2,1H3
InChIKeyMKCHMQZRTXRNHJ-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.92
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]ethanone?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone (CID 67803550) is 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone.
What is the SMILES notation for 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone is CC(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone?
The InChIKey is MKCHMQZRTXRNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2O3/c1-11(20)17(7-8-17)16(22-15-4-2-3-9-21-15)13-6-5-12(18)10-14(13)19/h5-6,10,15-16H,2-4,7-9H2,1H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone?
1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone has a molecular weight of 310.34 g/mol, XLogP of 3.92, 5 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]ethanone is sourced from PubChem (CID 67803550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).