[2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate

C20H22F4O2 — CID 22865101

IUPAC[2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate
SMILESC=C1CC(OC(=O)[C@H](c2ccc(F)cc2)C(C)C)C(C)=C1CC(F)(F)F
InChIInChI=1S/C20H22F4O2/c1-11(2)18(14-5-7-15(21)8-6-14)19(25)26-17-9-12(3)16(13(17)4)10-20(22,23)24/h5-8,11,17-18H,3,9-10H2,1-2,4H3/t17?,18-/m0/s1
InChIKeyGVVIUIWWUWWNEX-ZVAWYAOSSA-N
MW370.39 g/mol
LogP5.71
Rot. Bonds5

About [2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate

[2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate (PubChem CID 22865101) has the molecular formula C20H22F4O2 and a molecular weight of 370.39 g/mol. Its IUPAC name is [2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate
PubChem CID22865101
Molecular FormulaC20H22F4O2
Molecular Weight370.39 g/mol
Exact Mass370.16
IUPAC Name[2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate
SMILESC=C1CC(OC(=O)[C@H](c2ccc(F)cc2)C(C)C)C(C)=C1CC(F)(F)F
InChIInChI=1S/C20H22F4O2/c1-11(2)18(14-5-7-15(21)8-6-14)19(25)26-17-9-12(3)16(13(17)4)10-20(22,23)24/h5-8,11,17-18H,3,9-10H2,1-2,4H3/t17?,18-/m0/s1
InChIKeyGVVIUIWWUWWNEX-ZVAWYAOSSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.39
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 56612239
ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
CID 118102410
(2S)-2-(4-fluorophenyl)-3-methylbutanoyl chloride
CID 56635830
(2,5-dioxopyrrolidin-3-yl) 2-(4-fluorophenyl)propanoate
CID 19102955
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
N-cyclopentyl-2-(4-fluorophenyl)-3-methylbutanamide
CID 110316813
N-[1-(4-fluorophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914722
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
2-(4-fluorophenyl)-3-methyl-N-propylbutanamide
CID 110316805
ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate
CID 76742011
tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate
CID 58074550
N-butyl-2-(4-fluorophenyl)-3-methylbutanamide
CID 110316809

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate?
The IUPAC name of [2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate (CID 22865101) is [2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate is C=C1CC(OC(=O)[C@H](c2ccc(F)cc2)C(C)C)C(C)=C1CC(F)(F)F.
What is the InChIKey of [2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate?
The InChIKey is GVVIUIWWUWWNEX-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H22F4O2/c1-11(2)18(14-5-7-15(21)8-6-14)19(25)26-17-9-12(3)16(13(17)4)10-20(22,23)24/h5-8,11,17-18H,3,9-10H2,1-2,4H3/t17?,18-/m0/s1.
What are the key properties of [2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate?
[2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate has a molecular weight of 370.39 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-methylidene-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-fluorophenyl)-3-methylbutanoate is sourced from PubChem (CID 22865101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).