4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile

C11H14F2N2O3 — CID 154735285

IUPAC4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile
SMILESN#CC1(C(=O)N2CC(OC(F)F)C2)CCOCC1
InChIInChI=1S/C11H14F2N2O3/c12-10(13)18-8-5-15(6-8)9(16)11(7-14)1-3-17-4-2-11/h8,10H,1-6H2
InChIKeyCMQRGHPPSMHMQH-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.76
Rot. Bonds3

About 4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile

4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile (PubChem CID 154735285) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile
PubChem CID154735285
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile
SMILESN#CC1(C(=O)N2CC(OC(F)F)C2)CCOCC1
InChIInChI=1S/C11H14F2N2O3/c12-10(13)18-8-5-15(6-8)9(16)11(7-14)1-3-17-4-2-11/h8,10H,1-6H2
InChIKeyCMQRGHPPSMHMQH-UHFFFAOYSA-N
XLogP0.76
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(difluoromethoxy)azetidin-1-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
CID 154801197
(3R,4R)-1-(4-cyanooxane-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978573
1-[3-(difluoromethoxy)azetidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide
CID 154805354
4-(3-morpholin-4-ylpyrrolidine-1-carbonyl)oxane-4-carbonitrile
CID 63516325
4-(4-cyclopentylpiperazine-1-carbonyl)oxane-4-carbonitrile
CID 62368811
(3aS,7aS)-2-(4-cyanooxane-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628449
4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
CID 97145239
1-(3-azabicyclo[3.2.0]heptane-3-carbonyl)cyclopropane-1-carbonitrile
CID 164651159
4-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile
CID 86283586
4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)oxane-4-carbonitrile
CID 82863444
1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carbonitrile
CID 80592362
[3-(difluoromethoxy)azetidin-1-yl]-[1-[(dimethylamino)methyl]cyclopropyl]methanone
CID 167764957

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile?
The IUPAC name of 4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile (CID 154735285) is 4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile is N#CC1(C(=O)N2CC(OC(F)F)C2)CCOCC1.
What is the InChIKey of 4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile?
The InChIKey is CMQRGHPPSMHMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c12-10(13)18-8-5-15(6-8)9(16)11(7-14)1-3-17-4-2-11/h8,10H,1-6H2.
What are the key properties of 4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile?
4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile has a molecular weight of 260.24 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile is sourced from PubChem (CID 154735285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).