N-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide

C11H16F2N2O — CID 166548194

IUPACN-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide
SMILESCC(C)(C#CN)NC(=O)C1(C(C)(F)F)CC1
InChIInChI=1S/C11H16F2N2O/c1-9(2,6-7-14)15-8(16)11(4-5-11)10(3,12)13/h4-5,14H2,1-3H3,(H,15,16)
InChIKeyMJXWYULXFUUOEY-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.24
Rot. Bonds3

About N-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide

N-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide (PubChem CID 166548194) has the molecular formula C11H16F2N2O and a molecular weight of 230.26 g/mol. Its IUPAC name is N-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide
PubChem CID166548194
Molecular FormulaC11H16F2N2O
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC NameN-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide
SMILESCC(C)(C#CN)NC(=O)C1(C(C)(F)F)CC1
InChIInChI=1S/C11H16F2N2O/c1-9(2,6-7-14)15-8(16)11(4-5-11)10(3,12)13/h4-5,14H2,1-3H3,(H,15,16)
InChIKeyMJXWYULXFUUOEY-UHFFFAOYSA-N
XLogP1.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide (CID 166548194) is N-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide is CC(C)(C#CN)NC(=O)C1(C(C)(F)F)CC1.
What is the InChIKey of N-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide?
The InChIKey is MJXWYULXFUUOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O/c1-9(2,6-7-14)15-8(16)11(4-5-11)10(3,12)13/h4-5,14H2,1-3H3,(H,15,16).
What are the key properties of N-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide?
N-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide has a molecular weight of 230.26 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methylbut-3-yn-2-yl)-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 166548194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).