4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide

C14H21F3N2O2 — CID 124615082

IUPAC4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide
SMILESCC(C)(C)C[C@@H](NC(=O)C1(C#N)CCOCC1)C(F)(F)F
InChIInChI=1S/C14H21F3N2O2/c1-12(2,3)8-10(14(15,16)17)19-11(20)13(9-18)4-6-21-7-5-13/h10H,4-8H2,1-3H3,(H,19,20)/t10-/m1/s1
InChIKeyOPTGETRHQCRTLF-SNVBAGLBSA-N
MW306.33 g/mol
LogP2.79
Rot. Bonds3

About 4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide

4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide (PubChem CID 124615082) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide
PubChem CID124615082
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide
SMILESCC(C)(C)C[C@@H](NC(=O)C1(C#N)CCOCC1)C(F)(F)F
InChIInChI=1S/C14H21F3N2O2/c1-12(2,3)8-10(14(15,16)17)19-11(20)13(9-18)4-6-21-7-5-13/h10H,4-8H2,1-3H3,(H,19,20)/t10-/m1/s1
InChIKeyOPTGETRHQCRTLF-SNVBAGLBSA-N
XLogP2.79
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide (CID 124615082) is 4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide is CC(C)(C)C[C@@H](NC(=O)C1(C#N)CCOCC1)C(F)(F)F.
What is the InChIKey of 4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide?
The InChIKey is OPTGETRHQCRTLF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c1-12(2,3)8-10(14(15,16)17)19-11(20)13(9-18)4-6-21-7-5-13/h10H,4-8H2,1-3H3,(H,19,20)/t10-/m1/s1.
What are the key properties of 4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide?
4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide has a molecular weight of 306.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 124615082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).