2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde

C15H14F4N4O — CID 161462800

IUPAC2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde
SMILESC=Cc1cnc(C(C)(F)F)nc1.CC(F)(F)c1ncc(C=O)cn1
InChIInChI=1S/C8H8F2N2.C7H6F2N2O/c1-3-6-4-11-7(12-5-6)8(2,9)10;1-7(8,9)6-10-2-5(4-12)3-11-6/h3-5H,1H2,2H3;2-4H,1H3
InChIKeyWCAPYXCLUQIPAP-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.63
Rot. Bonds4

About 2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde

2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde (PubChem CID 161462800) has the molecular formula C15H14F4N4O and a molecular weight of 342.30 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde
PubChem CID161462800
Molecular FormulaC15H14F4N4O
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde
SMILESC=Cc1cnc(C(C)(F)F)nc1.CC(F)(F)c1ncc(C=O)cn1
InChIInChI=1S/C8H8F2N2.C7H6F2N2O/c1-3-6-4-11-7(12-5-6)8(2,9)10;1-7(8,9)6-10-2-5(4-12)3-11-6/h3-5H,1H2,2H3;2-4H,1H3
InChIKeyWCAPYXCLUQIPAP-UHFFFAOYSA-N
XLogP3.63
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxybutan-2-yl)pyrimidine-5-carbaldehyde
CID 116778410
2-(1,1-difluoroethyl)-5-methylpyrimidine;ethane
CID 145136469
5-ethenyl-2-methylsulfonylpyrimidine
CID 119084630
2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde
CID 116778403
5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde
CID 58001739
2-ethylpyrimidine-5-carbaldehyde
CID 3160971
2-(ethylamino)pyrimidine-5-carbaldehyde
CID 11400865
1-(1,1-difluoroethyl)-4-ethenylbenzene
CID 59554717
2-aminopyrimidine-5-carbaldehyde;hydrate
CID 71464028
6-chloro-5-ethenylpyridine-3-carbaldehyde
CID 89205442
5-(2-fluoropropan-2-yl)pyridine-3-carbaldehyde
CID 59570146
methoxymethane;6-methyl-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 142549771

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde (CID 161462800) is 2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde is C=Cc1cnc(C(C)(F)F)nc1.CC(F)(F)c1ncc(C=O)cn1.
What is the InChIKey of 2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde?
The InChIKey is WCAPYXCLUQIPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2.C7H6F2N2O/c1-3-6-4-11-7(12-5-6)8(2,9)10;1-7(8,9)6-10-2-5(4-12)3-11-6/h3-5H,1H2,2H3;2-4H,1H3.
What are the key properties of 2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde?
2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde has a molecular weight of 342.30 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-5-ethenylpyrimidine;2-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 161462800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).