1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile

C14H10F2N4O2 — CID 154800869

IUPAC1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)c2ccc(-c3noc(C(F)F)n3)cc2)C1
InChIInChI=1S/C14H10F2N4O2/c15-11(16)13-18-12(19-22-13)9-1-3-10(4-2-9)14(21)20-6-8(5-17)7-20/h1-4,8,11H,6-7H2
InChIKeyLBVRETFWEIIGPC-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.27
Rot. Bonds3

About 1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile

1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile (PubChem CID 154800869) has the molecular formula C14H10F2N4O2 and a molecular weight of 304.26 g/mol. Its IUPAC name is 1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile
PubChem CID154800869
Molecular FormulaC14H10F2N4O2
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)c2ccc(-c3noc(C(F)F)n3)cc2)C1
InChIInChI=1S/C14H10F2N4O2/c15-11(16)13-18-12(19-22-13)9-1-3-10(4-2-9)14(21)20-6-8(5-17)7-20/h1-4,8,11H,6-7H2
InChIKeyLBVRETFWEIIGPC-UHFFFAOYSA-N
XLogP2.27
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 175729597
[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone
CID 136542799
4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]benzamide
CID 124881869
[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamic acid
CID 146291046
[(1R,2R)-2-methoxycyclopentyl] 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 124884579
2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19582150
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 50828633
(3-phenoxypyrrolidin-1-yl)-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 119065515
[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 126446490
[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 126446489
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 50828722
[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
CID 119065485

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile (CID 154800869) is 1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile is N#CC1CN(C(=O)c2ccc(-c3noc(C(F)F)n3)cc2)C1.
What is the InChIKey of 1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile?
The InChIKey is LBVRETFWEIIGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N4O2/c15-11(16)13-18-12(19-22-13)9-1-3-10(4-2-9)14(21)20-6-8(5-17)7-20/h1-4,8,11H,6-7H2.
What are the key properties of 1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile?
1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile has a molecular weight of 304.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile is sourced from PubChem (CID 154800869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).