2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

C9H16F2N2O2 — CID 103513921

IUPAC2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(C(F)F)N1CCCN(CCO)CC1
InChIInChI=1S/C9H16F2N2O2/c10-8(11)9(15)13-3-1-2-12(4-5-13)6-7-14/h8,14H,1-7H2
InChIKeyMXPUYOZFUSCQAG-UHFFFAOYSA-N
MW222.23 g/mol
LogP-0.22
Rot. Bonds3

About 2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 103513921) has the molecular formula C9H16F2N2O2 and a molecular weight of 222.23 g/mol. Its IUPAC name is 2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID103513921
Molecular FormulaC9H16F2N2O2
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC Name2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(C(F)F)N1CCCN(CCO)CC1
InChIInChI=1S/C9H16F2N2O2/c10-8(11)9(15)13-3-1-2-12(4-5-13)6-7-14/h8,14H,1-7H2
InChIKeyMXPUYOZFUSCQAG-UHFFFAOYSA-N
XLogP-0.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-Hydroxyethyl)-1-propyl-1,4-diazepan-5-one
CID 24816479
3,3,3-Trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55203684
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55204644
2-(1,4-diazepan-1-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 62837982
1-[4-(2-Hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 63308713
2,2,2-Trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63309840
2-[4-(2,2,2-Trifluoroethyl)-1,4-diazepan-1-yl]ethanol
CID 63309877
2-[4-(2,2-Difluoroethyl)-1,4-diazepan-1-yl]ethanol
CID 63310241
2,2,2-Trifluoro-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63374824
1-[4-(3,3,3-Trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
CID 63899599
2-[4-(3,3,3-Trifluoropropyl)-1,4-diazepan-1-yl]ethanol
CID 64564914
4,4,4-Trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butan-1-one
CID 65711367

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (CID 103513921) is 2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is O=C(C(F)F)N1CCCN(CCO)CC1.
What is the InChIKey of 2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MXPUYOZFUSCQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2/c10-8(11)9(15)13-3-1-2-12(4-5-13)6-7-14/h8,14H,1-7H2.
What are the key properties of 2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 222.23 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 103513921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).