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

C15H13ClF3NO — CID 2517711

IUPAC2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3NO/c1-9-7-13(14(21)8-16)10(2)20(9)12-5-3-11(4-6-12)15(17,18)19/h3-7H,8H2,1-2H3
InChIKeyOJXBKPFEXZIPNN-UHFFFAOYSA-N
MW315.72 g/mol
LogP4.53
Rot. Bonds3

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

2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone (PubChem CID 2517711) has the molecular formula C15H13ClF3NO and a molecular weight of 315.72 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
PubChem CID2517711
Molecular FormulaC15H13ClF3NO
Molecular Weight315.72 g/mol
Exact Mass315.06
IUPAC Name2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3NO/c1-9-7-13(14(21)8-16)10(2)20(9)12-5-3-11(4-6-12)15(17,18)19/h3-7H,8H2,1-2H3
InChIKeyOJXBKPFEXZIPNN-UHFFFAOYSA-N
XLogP4.53
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-chloro-1-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]ethan-1-one
CID 1536623
2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
N-(4-Acetylphenyl)-2,5-dimethylpyrrole
CID 522805
2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 705252
2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone
CID 705254
1-(2-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 818778
1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2785416
2-Chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 1537098
2-chloro-1-{1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2442137
2-chloro-1-{1-[2-(4-chlorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2442307
2-chloro-1-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]ethan-1-one
CID 2526861
2-chloro-1-(1-(4-chloro-3-(trifluoromethyl)phenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 1536921

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone (CID 2517711) is 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?
The InChIKey is OJXBKPFEXZIPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO/c1-9-7-13(14(21)8-16)10(2)20(9)12-5-3-11(4-6-12)15(17,18)19/h3-7H,8H2,1-2H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone has a molecular weight of 315.72 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 2517711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).