2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate

C18H18F4N2O2 — CID 18964511

IUPAC2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate
SMILESCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C18H18F4N2O2/c1-2-12-9-23-16(24-10-12)14-6-3-13(4-7-14)5-8-15(25)26-11-18(21,22)17(19)20/h3-4,6-7,9-10,17H,2,5,8,11H2,1H3
InChIKeyJZBDOVLCAKLJHX-UHFFFAOYSA-N
MW370.35 g/mol
LogP4.08
Rot. Bonds8

About 2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate

2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate (PubChem CID 18964511) has the molecular formula C18H18F4N2O2 and a molecular weight of 370.35 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate
PubChem CID18964511
Molecular FormulaC18H18F4N2O2
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate
SMILESCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C18H18F4N2O2/c1-2-12-9-23-16(24-10-12)14-6-3-13(4-7-14)5-8-15(25)26-11-18(21,22)17(19)20/h3-4,6-7,9-10,17H,2,5,8,11H2,1H3
InChIKeyJZBDOVLCAKLJHX-UHFFFAOYSA-N
XLogP4.08
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate (CID 18964511) is 2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate is CCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate?
The InChIKey is JZBDOVLCAKLJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O2/c1-2-12-9-23-16(24-10-12)14-6-3-13(4-7-14)5-8-15(25)26-11-18(21,22)17(19)20/h3-4,6-7,9-10,17H,2,5,8,11H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate?
2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate has a molecular weight of 370.35 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate is sourced from PubChem (CID 18964511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).