2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide

C9H12F3N3O — CID 178181153

IUPAC2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide
SMILESCC(NC(=O)N1CCC1CC#N)C(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-6(9(10,11)12)14-8(16)15-5-3-7(15)2-4-13/h6-7H,2-3,5H2,1H3,(H,14,16)
InChIKeyZEWLUXHIDSCHDO-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.63
Rot. Bonds2

About 2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide

2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide (PubChem CID 178181153) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide.

Molecular Properties

Compound Name2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide
PubChem CID178181153
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide
SMILESCC(NC(=O)N1CCC1CC#N)C(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-6(9(10,11)12)14-8(16)15-5-3-7(15)2-4-13/h6-7H,2-3,5H2,1H3,(H,14,16)
InChIKeyZEWLUXHIDSCHDO-UHFFFAOYSA-N
XLogP1.63
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyanomethyl)-N-(2,2-difluorocyclopropyl)azetidine-1-carboxamide
CID 178181150
1-(1-Cyanobutyl)-3-(2,2,2-trifluoroethyl)urea
CID 116012931
1-(1-Cyanobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 116012947
2-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 116012953
N-cyclopentyl-3,3-difluoroazetidine-1-carboxamide
CID 122269485
N-(3,3-difluorocyclobutyl)-2-ethylazetidine-1-carboxamide
CID 132354186
N-(4-amino-1,1,1-trifluorobutan-2-yl)-3-cyano-3-methylazetidine-1-carboxamide
CID 132362628
2-(cyanomethyl)-N-cyclopropylazetidine-1-carboxamide
CID 178181137
CID 178959022
CID 178959022
CID 178959062
CID 178959062

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide?
The IUPAC name of 2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide (CID 178181153) is 2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide.
What is the SMILES notation for 2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide?
The canonical SMILES for 2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide is CC(NC(=O)N1CCC1CC#N)C(F)(F)F.
What is the InChIKey of 2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide?
The InChIKey is ZEWLUXHIDSCHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6(9(10,11)12)14-8(16)15-5-3-7(15)2-4-13/h6-7H,2-3,5H2,1H3,(H,14,16).
What are the key properties of 2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide?
2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide has a molecular weight of 235.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-N-(1,1,1-trifluoropropan-2-yl)azetidine-1-carboxamide is sourced from PubChem (CID 178181153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).