1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone

C14H12F3NO2 — CID 154688990

IUPAC1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(-c2cccc(OC(F)(F)F)c2)c[nH]c1C
InChIInChI=1S/C14H12F3NO2/c1-8-13(9(2)19)12(7-18-8)10-4-3-5-11(6-10)20-14(15,16)17/h3-7,18H,1-2H3
InChIKeyKGZCNHWKQQBFKN-UHFFFAOYSA-N
MW283.25 g/mol
LogP4.09
Rot. Bonds3

About 1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone

1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 154688990) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone
PubChem CID154688990
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(-c2cccc(OC(F)(F)F)c2)c[nH]c1C
InChIInChI=1S/C14H12F3NO2/c1-8-13(9(2)19)12(7-18-8)10-4-3-5-11(6-10)20-14(15,16)17/h3-7,18H,1-2H3
InChIKeyKGZCNHWKQQBFKN-UHFFFAOYSA-N
XLogP4.09
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-6-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53228226
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
2-fluoro-6-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53228236
2-[4-methyl-2-[3-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 172650218
ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633502
5-(hydroxymethyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091674
ethyl 5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 175986732
1,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]benzene
CID 57085724
[2-[3-(trifluoromethoxy)phenyl]phenyl]carbamic acid
CID 69313407
3-chloro-5-[3-(trifluoromethoxy)phenyl]-1H-pyridin-4-one
CID 133091466
N-methyl-2-[2-[3-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 46212144
4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 172914115

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone (CID 154688990) is 1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(-c2cccc(OC(F)(F)F)c2)c[nH]c1C.
What is the InChIKey of 1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is KGZCNHWKQQBFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-8-13(9(2)19)12(7-18-8)10-4-3-5-11(6-10)20-14(15,16)17/h3-7,18H,1-2H3.
What are the key properties of 1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone?
1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 283.25 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154688990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).