ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

C11H6F10N2O2 — CID 58542568

IUPACethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)C(F)(F)C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C11H6F10N2O2/c1-2-25-6(24)4-3-22-7(23-5(4)9(14,15)16)8(12,13)10(17,18)11(19,20)21/h3H,2H2,1H3
InChIKeyPEXHGZUEDALTIJ-UHFFFAOYSA-N
MW388.16 g/mol
LogP3.96
Rot. Bonds4

About ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 58542568) has the molecular formula C11H6F10N2O2 and a molecular weight of 388.16 g/mol. Its IUPAC name is ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID58542568
Molecular FormulaC11H6F10N2O2
Molecular Weight388.16 g/mol
Exact Mass388.03
IUPAC Nameethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)C(F)(F)C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C11H6F10N2O2/c1-2-25-6(24)4-3-22-7(23-5(4)9(14,15)16)8(12,13)10(17,18)11(19,20)21/h3H,2H2,1H3
InChIKeyPEXHGZUEDALTIJ-UHFFFAOYSA-N
XLogP3.96
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.16
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 58542523
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 107925584
ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate
CID 21220651
ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606
ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 166415202
ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
CID 172639270
ethyl 4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134679107
ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808669
ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972564
ethyl 3-hydroxy-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134667290
ethyl 6-fluoro-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 58542568) is ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)C(F)(F)C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is PEXHGZUEDALTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F10N2O2/c1-2-25-6(24)4-3-22-7(23-5(4)9(14,15)16)8(12,13)10(17,18)11(19,20)21/h3H,2H2,1H3.
What are the key properties of ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 388.16 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 58542568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).