2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate

C22H24F4N2O2 — CID 54217406

IUPAC2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate
SMILESCCCCCCc1cnc(-c2ccc(C=CC(=O)OCC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C22H24F4N2O2/c1-2-3-4-5-6-17-13-27-20(28-14-17)18-10-7-16(8-11-18)9-12-19(29)30-15-22(25,26)21(23)24/h7-14,21H,2-6,15H2,1H3
InChIKeyQAEKWSCTRYVETI-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.72
Rot. Bonds11

About 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate

2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate (PubChem CID 54217406) has the molecular formula C22H24F4N2O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate
PubChem CID54217406
Molecular FormulaC22H24F4N2O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Name2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate
SMILESCCCCCCc1cnc(-c2ccc(C=CC(=O)OCC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C22H24F4N2O2/c1-2-3-4-5-6-17-13-27-20(28-14-17)18-10-7-16(8-11-18)9-12-19(29)30-15-22(25,26)21(23)24/h7-14,21H,2-6,15H2,1H3
InChIKeyQAEKWSCTRYVETI-UHFFFAOYSA-N
XLogP5.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-methylbutyl] 3-[4-(5-dodecylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54144467
[(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54224519
[(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 67802373
5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine
CID 88635473
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
octyl 4-(5-octylpyrimidin-2-yl)benzoate
CID 139479974
2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine
CID 19436505
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate (CID 54217406) is 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate is CCCCCCc1cnc(-c2ccc(C=CC(=O)OCC(F)(F)C(F)F)cc2)nc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate?
The InChIKey is QAEKWSCTRYVETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O2/c1-2-3-4-5-6-17-13-27-20(28-14-17)18-10-7-16(8-11-18)9-12-19(29)30-15-22(25,26)21(23)24/h7-14,21H,2-6,15H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate?
2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]prop-2-enoate has a molecular weight of 424.44 g/mol, XLogP of 5.72, 11 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-hexylpyrimidin-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 54217406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).