3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene

C17H22F4N2O3 — CID 176696160

IUPAC3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene
SMILESC/C=C\F.COc1cc(NC2CCN(CC(F)(F)F)C2=O)cc(OC)c1
InChIInChI=1S/C14H17F3N2O3.C3H5F/c1-21-10-5-9(6-11(7-10)22-2)18-12-3-4-19(13(12)20)8-14(15,16)17;1-2-3-4/h5-7,12,18H,3-4,8H2,1-2H3;2-3H,1H3/b;3-2-
InChIKeyQBWHZBGIFRKHNQ-AHNKWOMYSA-N
MW378.37 g/mol
LogP3.77
Rot. Bonds5

About 3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene

3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene (PubChem CID 176696160) has the molecular formula C17H22F4N2O3 and a molecular weight of 378.37 g/mol. Its IUPAC name is 3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene.

Molecular Properties

Compound Name3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene
PubChem CID176696160
Molecular FormulaC17H22F4N2O3
Molecular Weight378.37 g/mol
Exact Mass378.16
IUPAC Name3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene
SMILESC/C=C\F.COc1cc(NC2CCN(CC(F)(F)F)C2=O)cc(OC)c1
InChIInChI=1S/C14H17F3N2O3.C3H5F/c1-21-10-5-9(6-11(7-10)22-2)18-12-3-4-19(13(12)20)8-14(15,16)17;1-2-3-4/h5-7,12,18H,3-4,8H2,1-2H3;2-3H,1H3/b;3-2-
InChIKeyQBWHZBGIFRKHNQ-AHNKWOMYSA-N
XLogP3.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene?
The IUPAC name of 3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene (CID 176696160) is 3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene.
What is the SMILES notation for 3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene?
The canonical SMILES for 3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene is C/C=C\F.COc1cc(NC2CCN(CC(F)(F)F)C2=O)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene?
The InChIKey is QBWHZBGIFRKHNQ-AHNKWOMYSA-N. The full InChI is InChI=1S/C14H17F3N2O3.C3H5F/c1-21-10-5-9(6-11(7-10)22-2)18-12-3-4-19(13(12)20)8-14(15,16)17;1-2-3-4/h5-7,12,18H,3-4,8H2,1-2H3;2-3H,1H3/b;3-2-.
What are the key properties of 3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene?
3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene has a molecular weight of 378.37 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;(Z)-1-fluoroprop-1-ene is sourced from PubChem (CID 176696160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).