N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide

C9H9F2N3O — CID 146108153

IUPACN-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nccc(C(F)F)n1
InChIInChI=1S/C9H9F2N3O/c1-2-8(15)13-5-7-12-4-3-6(14-7)9(10)11/h2-4,9H,1,5H2,(H,13,15)
InChIKeyDVORLHKZCCXCBB-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.22
Rot. Bonds4

About N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide

N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide (PubChem CID 146108153) has the molecular formula C9H9F2N3O and a molecular weight of 213.19 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide
PubChem CID146108153
Molecular FormulaC9H9F2N3O
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC NameN-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nccc(C(F)F)n1
InChIInChI=1S/C9H9F2N3O/c1-2-8(15)13-5-7-12-4-3-6(14-7)9(10)11/h2-4,9H,1,5H2,(H,13,15)
InChIKeyDVORLHKZCCXCBB-UHFFFAOYSA-N
XLogP1.22
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.22
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-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide (CID 146108153) is N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide is C=CC(=O)NCc1nccc(C(F)F)n1.
What is the InChIKey of N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide?
The InChIKey is DVORLHKZCCXCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O/c1-2-8(15)13-5-7-12-4-3-6(14-7)9(10)11/h2-4,9H,1,5H2,(H,13,15).
What are the key properties of N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide?
N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide has a molecular weight of 213.19 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)pyrimidin-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 146108153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).