2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone

C16H15F3N4O — CID 7504550

IUPAC2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc3ccccc32)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H15F3N4O/c1-10-7-12(11(2)22(10)9-16(17,18)19)15(24)8-23-14-6-4-3-5-13(14)20-21-23/h3-7H,8-9H2,1-2H3
InChIKeyYBFUSUGOPLABFL-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.29
Rot. Bonds4

About 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone

2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone (PubChem CID 7504550) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
PubChem CID7504550
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc3ccccc32)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H15F3N4O/c1-10-7-12(11(2)22(10)9-16(17,18)19)15(24)8-23-14-6-4-3-5-13(14)20-21-23/h3-7H,8-9H2,1-2H3
InChIKeyYBFUSUGOPLABFL-UHFFFAOYSA-N
XLogP3.29
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714550
2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone
CID 7614686
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7713086
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30684370
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 112778693
2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone
CID 174283691
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16506734
2-(benzotriazol-1-yl)-1-thiophen-2-ylethanone
CID 3700958
2-(benzotriazol-1-yloxy)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2548804
1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2670727
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 16512342

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone (CID 7504550) is 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)Cn2nnc3ccccc32)c(C)n1CC(F)(F)F.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The InChIKey is YBFUSUGOPLABFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c1-10-7-12(11(2)22(10)9-16(17,18)19)15(24)8-23-14-6-4-3-5-13(14)20-21-23/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone has a molecular weight of 336.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 7504550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).