2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone

C15H13ClF3NO2 — CID 2125348

IUPAC2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3NO2/c1-9-7-13(14(21)8-16)10(2)20(9)11-3-5-12(6-4-11)22-15(17,18)19/h3-7H,8H2,1-2H3
InChIKeyUQVBEDXCYXVVIU-UHFFFAOYSA-N
MW331.72 g/mol
LogP4.41
Rot. Bonds4

About 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone (PubChem CID 2125348) has the molecular formula C15H13ClF3NO2 and a molecular weight of 331.72 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone
PubChem CID2125348
Molecular FormulaC15H13ClF3NO2
Molecular Weight331.72 g/mol
Exact Mass331.06
IUPAC Name2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3NO2/c1-9-7-13(14(21)8-16)10(2)20(9)11-3-5-12(6-4-11)22-15(17,18)19/h3-7H,8H2,1-2H3
InChIKeyUQVBEDXCYXVVIU-UHFFFAOYSA-N
XLogP4.41
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 704877
1-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 1121197
2-chloro-1-(1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 1537017
Ethanone, 1-(4-acetyl-1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl)-
CID 183411
1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 934175
1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 889247
2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 2378291
2-chloro-1-(1-(2-(4-methoxyphenyl)ethyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 2437660
1-[4-Acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 740469
8-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
CID 906417
3-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-3-oxopropanenitrile
CID 2998623
1-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
CID 704880

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone (CID 2125348) is 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone?
The InChIKey is UQVBEDXCYXVVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO2/c1-9-7-13(14(21)8-16)10(2)20(9)11-3-5-12(6-4-11)22-15(17,18)19/h3-7H,8H2,1-2H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone has a molecular weight of 331.72 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 2125348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).