[3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate

C27H23F5O2 — CID 13244074

IUPAC[3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate
SMILESCc1cccc(C(C(=O)OCc2cccc(C(F)(c3ccc(F)cc3)C(F)(F)F)c2)C2CC2)c1
InChIInChI=1S/C27H23F5O2/c1-17-4-2-6-20(14-17)24(19-8-9-19)25(33)34-16-18-5-3-7-22(15-18)26(29,27(30,31)32)21-10-12-23(28)13-11-21/h2-7,10-15,19,24H,8-9,16H2,1H3
InChIKeyXSBPZNHNRZRGEU-UHFFFAOYSA-N
MW474.47 g/mol
LogP7.15
Rot. Bonds7

About [3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate

[3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate (PubChem CID 13244074) has the molecular formula C27H23F5O2 and a molecular weight of 474.47 g/mol. Its IUPAC name is [3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate.

Molecular Properties

Compound Name[3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate
PubChem CID13244074
Molecular FormulaC27H23F5O2
Molecular Weight474.47 g/mol
Exact Mass474.16
IUPAC Name[3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate
SMILESCc1cccc(C(C(=O)OCc2cccc(C(F)(c3ccc(F)cc3)C(F)(F)F)c2)C2CC2)c1
InChIInChI=1S/C27H23F5O2/c1-17-4-2-6-20(14-17)24(19-8-9-19)25(33)34-16-18-5-3-7-22(15-18)26(29,27(30,31)32)21-10-12-23(28)13-11-21/h2-7,10-15,19,24H,8-9,16H2,1H3
InChIKeyXSBPZNHNRZRGEU-UHFFFAOYSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate?
The IUPAC name of [3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate (CID 13244074) is [3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate.
What is the SMILES notation for [3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate?
The canonical SMILES for [3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate is Cc1cccc(C(C(=O)OCc2cccc(C(F)(c3ccc(F)cc3)C(F)(F)F)c2)C2CC2)c1.
What is the InChIKey of [3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate?
The InChIKey is XSBPZNHNRZRGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5O2/c1-17-4-2-6-20(14-17)24(19-8-9-19)25(33)34-16-18-5-3-7-22(15-18)26(29,27(30,31)32)21-10-12-23(28)13-11-21/h2-7,10-15,19,24H,8-9,16H2,1H3.
What are the key properties of [3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate?
[3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate has a molecular weight of 474.47 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,2,2,2-tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate is sourced from PubChem (CID 13244074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).