[2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate

C14H12F3NO2 — CID 102408774

IUPAC[2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate
SMILESCC(=O)OC1=CC(c2ccccc2)(C(F)(F)F)N=C1C
InChIInChI=1S/C14H12F3NO2/c1-9-12(20-10(2)19)8-13(18-9,14(15,16)17)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyKRCWQDPFZPMBEB-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.37
Rot. Bonds2

About [2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate

[2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate (PubChem CID 102408774) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is [2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate.

Molecular Properties

Compound Name[2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate
PubChem CID102408774
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name[2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate
SMILESCC(=O)OC1=CC(c2ccccc2)(C(F)(F)F)N=C1C
InChIInChI=1S/C14H12F3NO2/c1-9-12(20-10(2)19)8-13(18-9,14(15,16)17)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyKRCWQDPFZPMBEB-UHFFFAOYSA-N
XLogP3.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate?
The IUPAC name of [2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate (CID 102408774) is [2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate.
What is the SMILES notation for [2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate?
The canonical SMILES for [2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate is CC(=O)OC1=CC(c2ccccc2)(C(F)(F)F)N=C1C.
What is the InChIKey of [2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate?
The InChIKey is KRCWQDPFZPMBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-9-12(20-10(2)19)8-13(18-9,14(15,16)17)11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of [2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate?
[2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate has a molecular weight of 283.25 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-yl] acetate is sourced from PubChem (CID 102408774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).