(3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone

C13H15F2NO3 — CID 86792010

IUPAC(3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CCOCCN1C(=O)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-8-2-4-19-5-3-16(8)13(18)9-6-10(14)12(17)11(15)7-9/h6-8,17H,2-5H2,1H3
InChIKeyYOYIWFZUODJLIZ-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.92
Rot. Bonds1

About (3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone

(3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 86792010) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is (3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID86792010
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name(3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CCOCCN1C(=O)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-8-2-4-19-5-3-16(8)13(18)9-6-10(14)12(17)11(15)7-9/h6-8,17H,2-5H2,1H3
InChIKeyYOYIWFZUODJLIZ-UHFFFAOYSA-N
XLogP1.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone (CID 86792010) is (3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone is CC1CCOCCN1C(=O)c1cc(F)c(O)c(F)c1.
What is the InChIKey of (3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is YOYIWFZUODJLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-8-2-4-19-5-3-16(8)13(18)9-6-10(14)12(17)11(15)7-9/h6-8,17H,2-5H2,1H3.
What are the key properties of (3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone?
(3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 271.26 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 86792010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).