4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one

C9H16F2N2O2 — CID 106176831

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one
SMILESO=C1CC(NCC(F)(F)CO)CCCN1
InChIInChI=1S/C9H16F2N2O2/c10-9(11,6-14)5-13-7-2-1-3-12-8(15)4-7/h7,13-14H,1-6H2,(H,12,15)
InChIKeySOBAYEICCBTUFU-UHFFFAOYSA-N
MW222.23 g/mol
LogP-0.13
Rot. Bonds4

About 4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one

4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one (PubChem CID 106176831) has the molecular formula C9H16F2N2O2 and a molecular weight of 222.23 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one
PubChem CID106176831
Molecular FormulaC9H16F2N2O2
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one
SMILESO=C1CC(NCC(F)(F)CO)CCCN1
InChIInChI=1S/C9H16F2N2O2/c10-9(11,6-14)5-13-7-2-1-3-12-8(15)4-7/h7,13-14H,1-6H2,(H,12,15)
InChIKeySOBAYEICCBTUFU-UHFFFAOYSA-N
XLogP-0.13
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one (CID 106176831) is 4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one is O=C1CC(NCC(F)(F)CO)CCCN1.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one?
The InChIKey is SOBAYEICCBTUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2/c10-9(11,6-14)5-13-7-2-1-3-12-8(15)4-7/h7,13-14H,1-6H2,(H,12,15).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one?
4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one has a molecular weight of 222.23 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-hydroxypropyl)amino]azepan-2-one is sourced from PubChem (CID 106176831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).