N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C15H15F3N4O — CID 167764715

IUPACN-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCCC(C#N)N(CC)C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C15H15F3N4O/c1-3-12(9-19)22(4-2)13(23)10-5-7-11(8-6-10)14(20-21-14)15(16,17)18/h5-8,12H,3-4H2,1-2H3
InChIKeyDHABLPVHPUNVKN-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.63
Rot. Bonds5

About N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 167764715) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
PubChem CID167764715
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC NameN-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCCC(C#N)N(CC)C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C15H15F3N4O/c1-3-12(9-19)22(4-2)13(23)10-5-7-11(8-6-10)14(20-21-14)15(16,17)18/h5-8,12H,3-4H2,1-2H3
InChIKeyDHABLPVHPUNVKN-UHFFFAOYSA-N
XLogP3.63
TPSA68.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The IUPAC name of N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 167764715) is N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.
What is the SMILES notation for N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The canonical SMILES for N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CCC(C#N)N(CC)C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The InChIKey is DHABLPVHPUNVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-3-12(9-19)22(4-2)13(23)10-5-7-11(8-6-10)14(20-21-14)15(16,17)18/h5-8,12H,3-4H2,1-2H3.
What are the key properties of N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 324.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 167764715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).