N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide

C12H14F3N3O3 — CID 167268182

IUPACN-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide
SMILESC=C(CCc1nnc(C2CC(OC(F)(F)F)C2)o1)NC=O
InChIInChI=1S/C12H14F3N3O3/c1-7(16-6-19)2-3-10-17-18-11(20-10)8-4-9(5-8)21-12(13,14)15/h6,8-9H,1-5H2,(H,16,19)
InChIKeyMRPHEBCMXMKHIS-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.04
Rot. Bonds7

About N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide

N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide (PubChem CID 167268182) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide.

Molecular Properties

Compound NameN-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide
PubChem CID167268182
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC NameN-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide
SMILESC=C(CCc1nnc(C2CC(OC(F)(F)F)C2)o1)NC=O
InChIInChI=1S/C12H14F3N3O3/c1-7(16-6-19)2-3-10-17-18-11(20-10)8-4-9(5-8)21-12(13,14)15/h6,8-9H,1-5H2,(H,16,19)
InChIKeyMRPHEBCMXMKHIS-UHFFFAOYSA-N
XLogP2.04
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide?
The IUPAC name of N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide (CID 167268182) is N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide.
What is the SMILES notation for N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide?
The canonical SMILES for N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide is C=C(CCc1nnc(C2CC(OC(F)(F)F)C2)o1)NC=O.
What is the InChIKey of N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide?
The InChIKey is MRPHEBCMXMKHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-7(16-6-19)2-3-10-17-18-11(20-10)8-4-9(5-8)21-12(13,14)15/h6,8-9H,1-5H2,(H,16,19).
What are the key properties of N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide?
N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide has a molecular weight of 305.26 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide is sourced from PubChem (CID 167268182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).