N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide

C12H12F3N3O — CID 139015518

IUPACN-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide
SMILESC=CC(=O)NC1(c2nccc(C(F)(F)F)n2)CCC1
InChIInChI=1S/C12H12F3N3O/c1-2-9(19)18-11(5-3-6-11)10-16-7-4-8(17-10)12(13,14)15/h2,4,7H,1,3,5-6H2,(H,18,19)
InChIKeyMCIGSEPDCFZOLL-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.18
Rot. Bonds3

About N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide

N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide (PubChem CID 139015518) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide
PubChem CID139015518
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC NameN-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide
SMILESC=CC(=O)NC1(c2nccc(C(F)(F)F)n2)CCC1
InChIInChI=1S/C12H12F3N3O/c1-2-9(19)18-11(5-3-6-11)10-16-7-4-8(17-10)12(13,14)15/h2,4,7H,1,3,5-6H2,(H,18,19)
InChIKeyMCIGSEPDCFZOLL-UHFFFAOYSA-N
XLogP2.18
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide?
The IUPAC name of N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide (CID 139015518) is N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide.
What is the SMILES notation for N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide?
The canonical SMILES for N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide is C=CC(=O)NC1(c2nccc(C(F)(F)F)n2)CCC1.
What is the InChIKey of N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide?
The InChIKey is MCIGSEPDCFZOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-2-9(19)18-11(5-3-6-11)10-16-7-4-8(17-10)12(13,14)15/h2,4,7H,1,3,5-6H2,(H,18,19).
What are the key properties of N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide?
N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide has a molecular weight of 271.24 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclobutyl]prop-2-enamide is sourced from PubChem (CID 139015518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).