1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

C12H17F3N2O — CID 80598157

IUPAC1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)N(CC(F)(F)F)C(C)C)C1
InChIInChI=1S/C12H17F3N2O/c1-8(2)17(7-12(13,14)15)10(18)11(6-16)4-9(3)5-11/h8-9H,4-5,7H2,1-3H3
InChIKeyZARJVGXDEVGLTR-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.73
Rot. Bonds3

About 1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (PubChem CID 80598157) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
PubChem CID80598157
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)N(CC(F)(F)F)C(C)C)C1
InChIInChI=1S/C12H17F3N2O/c1-8(2)17(7-12(13,14)15)10(18)11(6-16)4-9(3)5-11/h8-9H,4-5,7H2,1-3H3
InChIKeyZARJVGXDEVGLTR-UHFFFAOYSA-N
XLogP2.73
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (CID 80598157) is 1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is CC1CC(C#N)(C(=O)N(CC(F)(F)F)C(C)C)C1.
What is the InChIKey of 1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The InChIKey is ZARJVGXDEVGLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-8(2)17(7-12(13,14)15)10(18)11(6-16)4-9(3)5-11/h8-9H,4-5,7H2,1-3H3.
What are the key properties of 1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide has a molecular weight of 262.27 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80598157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).