1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone

C16H10F9NO — CID 2739334

IUPAC1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(C(=O)C(F)(F)F)c(C)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F9NO/c1-7-3-12(13(27)16(23,24)25)8(2)26(7)11-5-9(14(17,18)19)4-10(6-11)15(20,21)22/h3-6H,1-2H3
InChIKeyGVWPLRJHAKBKKA-UHFFFAOYSA-N
MW403.24 g/mol
LogP5.88
Rot. Bonds2

About 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone

1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 2739334) has the molecular formula C16H10F9NO and a molecular weight of 403.24 g/mol. Its IUPAC name is 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone
PubChem CID2739334
Molecular FormulaC16H10F9NO
Molecular Weight403.24 g/mol
Exact Mass403.06
IUPAC Name1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(C(=O)C(F)(F)F)c(C)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F9NO/c1-7-3-12(13(27)16(23,24)25)8(2)26(7)11-5-9(14(17,18)19)4-10(6-11)15(20,21)22/h3-6H,1-2H3
InChIKeyGVWPLRJHAKBKKA-UHFFFAOYSA-N
XLogP5.88
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.24
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone (CID 2739334) is 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone is Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is GVWPLRJHAKBKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F9NO/c1-7-3-12(13(27)16(23,24)25)8(2)26(7)11-5-9(14(17,18)19)4-10(6-11)15(20,21)22/h3-6H,1-2H3.
What are the key properties of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone?
1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 403.24 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 2739334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).