2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone

C14H12F3NO3 — CID 162580256

IUPAC2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCOC1=C=C=C(C(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)C=C1
InChIInChI=1S/C14H12F3NO3/c1-21-10-6-4-9(5-7-10)12(19)11-3-2-8-18(11)13(20)14(15,16)17/h4,6,11H,2-3,8H2,1H3/t11-/m0/s1
InChIKeyGDAFNJADMTVSGC-NSHDSACASA-N
MW299.25 g/mol
LogP1.89
Rot. Bonds3

About 2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 162580256) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID162580256
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCOC1=C=C=C(C(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)C=C1
InChIInChI=1S/C14H12F3NO3/c1-21-10-6-4-9(5-7-10)12(19)11-3-2-8-18(11)13(20)14(15,16)17/h4,6,11H,2-3,8H2,1H3/t11-/m0/s1
InChIKeyGDAFNJADMTVSGC-NSHDSACASA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 162580256) is 2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone is COC1=C=C=C(C(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)C=C1.
What is the InChIKey of 2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is GDAFNJADMTVSGC-NSHDSACASA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-21-10-6-4-9(5-7-10)12(19)11-3-2-8-18(11)13(20)14(15,16)17/h4,6,11H,2-3,8H2,1H3/t11-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 299.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(2S)-2-(4-methoxycyclohexa-1,2,3,5-tetraene-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 162580256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).