2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

C13H20F4N2O2 — CID 103733326

IUPAC2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(N1CCCN(CC2CCCO2)CC1)C(F)(F)C(F)F
InChIInChI=1S/C13H20F4N2O2/c14-11(15)13(16,17)12(20)19-5-2-4-18(6-7-19)9-10-3-1-8-21-10/h10-11H,1-9H2
InChIKeyLDRLMTMSNMYORV-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.60
Rot. Bonds4

About 2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 103733326) has the molecular formula C13H20F4N2O2 and a molecular weight of 312.31 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID103733326
Molecular FormulaC13H20F4N2O2
Molecular Weight312.31 g/mol
Exact Mass312.15
IUPAC Name2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(N1CCCN(CC2CCCO2)CC1)C(F)(F)C(F)F
InChIInChI=1S/C13H20F4N2O2/c14-11(15)13(16,17)12(20)19-5-2-4-18(6-7-19)9-10-3-1-8-21-10/h10-11H,1-9H2
InChIKeyLDRLMTMSNMYORV-UHFFFAOYSA-N
XLogP1.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (CID 103733326) is 2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is O=C(N1CCCN(CC2CCCO2)CC1)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is LDRLMTMSNMYORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4N2O2/c14-11(15)13(16,17)12(20)19-5-2-4-18(6-7-19)9-10-3-1-8-21-10/h10-11H,1-9H2.
What are the key properties of 2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 312.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 103733326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).