3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide

C14H20F3NO2 — CID 139018119

IUPAC3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide
SMILESC#CCC1(O)CC(C(=O)NC(C(C)(C)C)C(F)(F)F)C1
InChIInChI=1S/C14H20F3NO2/c1-5-6-13(20)7-9(8-13)10(19)18-11(12(2,3)4)14(15,16)17/h1,9,11,20H,6-8H2,2-4H3,(H,18,19)
InChIKeyGMOMAMJJTAZQRL-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.24
Rot. Bonds3

About 3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide

3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide (PubChem CID 139018119) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide
PubChem CID139018119
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide
SMILESC#CCC1(O)CC(C(=O)NC(C(C)(C)C)C(F)(F)F)C1
InChIInChI=1S/C14H20F3NO2/c1-5-6-13(20)7-9(8-13)10(19)18-11(12(2,3)4)14(15,16)17/h1,9,11,20H,6-8H2,2-4H3,(H,18,19)
InChIKeyGMOMAMJJTAZQRL-UHFFFAOYSA-N
XLogP2.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide?
The IUPAC name of 3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide (CID 139018119) is 3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide is C#CCC1(O)CC(C(=O)NC(C(C)(C)C)C(F)(F)F)C1.
What is the InChIKey of 3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide?
The InChIKey is GMOMAMJJTAZQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-5-6-13(20)7-9(8-13)10(19)18-11(12(2,3)4)14(15,16)17/h1,9,11,20H,6-8H2,2-4H3,(H,18,19).
What are the key properties of 3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide?
3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-prop-2-ynyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 139018119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).