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

C23H28F4N2O2 — CID 18964404

IUPAC2,2,3,3-tetrafluoropropyl 3-[4-(5-heptylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCCCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C23H28F4N2O2/c1-2-3-4-5-6-7-18-14-28-21(29-15-18)19-11-8-17(9-12-19)10-13-20(30)31-16-23(26,27)22(24)25/h8-9,11-12,14-15,22H,2-7,10,13,16H2,1H3
InChIKeyRKXACGGRMIKLGP-UHFFFAOYSA-N
MW440.48 g/mol
LogP6.03
Rot. Bonds13

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

2,2,3,3-tetrafluoropropyl 3-[4-(5-heptylpyrimidin-2-yl)phenyl]propanoate (PubChem CID 18964404) has the molecular formula C23H28F4N2O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 3-[4-(5-heptylpyrimidin-2-yl)phenyl]propanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 3-[4-(5-heptylpyrimidin-2-yl)phenyl]propanoate
PubChem CID18964404
Molecular FormulaC23H28F4N2O2
Molecular Weight440.48 g/mol
Exact Mass440.21
IUPAC Name2,2,3,3-tetrafluoropropyl 3-[4-(5-heptylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCCCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C23H28F4N2O2/c1-2-3-4-5-6-7-18-14-28-21(29-15-18)19-11-8-17(9-12-19)10-13-20(30)31-16-23(26,27)22(24)25/h8-9,11-12,14-15,22H,2-7,10,13,16H2,1H3
InChIKeyRKXACGGRMIKLGP-UHFFFAOYSA-N
XLogP6.03
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-heptylpyrimidin-2-yl)phenyl]propanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 3-[4-(5-heptylpyrimidin-2-yl)phenyl]propanoate (CID 18964404) is 2,2,3,3-tetrafluoropropyl 3-[4-(5-heptylpyrimidin-2-yl)phenyl]propanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 3-[4-(5-heptylpyrimidin-2-yl)phenyl]propanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 3-[4-(5-heptylpyrimidin-2-yl)phenyl]propanoate is CCCCCCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 3-[4-(5-heptylpyrimidin-2-yl)phenyl]propanoate?
The InChIKey is RKXACGGRMIKLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N2O2/c1-2-3-4-5-6-7-18-14-28-21(29-15-18)19-11-8-17(9-12-19)10-13-20(30)31-16-23(26,27)22(24)25/h8-9,11-12,14-15,22H,2-7,10,13,16H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 3-[4-(5-heptylpyrimidin-2-yl)phenyl]propanoate?
2,2,3,3-tetrafluoropropyl 3-[4-(5-heptylpyrimidin-2-yl)phenyl]propanoate has a molecular weight of 440.48 g/mol, XLogP of 6.03, 13 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-heptylpyrimidin-2-yl)phenyl]propanoate is sourced from PubChem (CID 18964404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).