2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone

C10H9F3N4O — CID 107045409

IUPAC2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone
SMILESCn1cc(Cn2ccc(C(=O)C(F)(F)F)c2)nn1
InChIInChI=1S/C10H9F3N4O/c1-16-5-8(14-15-16)6-17-3-2-7(4-17)9(18)10(11,12)13/h2-5H,6H2,1H3
InChIKeyIHWSUJZFDMHIDU-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.41
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone

2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone (PubChem CID 107045409) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone
PubChem CID107045409
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone
SMILESCn1cc(Cn2ccc(C(=O)C(F)(F)F)c2)nn1
InChIInChI=1S/C10H9F3N4O/c1-16-5-8(14-15-16)6-17-3-2-7(4-17)9(18)10(11,12)13/h2-5H,6H2,1H3
InChIKeyIHWSUJZFDMHIDU-UHFFFAOYSA-N
XLogP1.41
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 107045406
2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone
CID 107705749
2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid
CID 165462011
N-ethyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 107045562
1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone
CID 115983300
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone
CID 106264971
1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one
CID 107047439
1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid
CID 79103169
5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid
CID 107043994
N-[cyclopropyl-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 107045583
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 107045044

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone (CID 107045409) is 2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone is Cn1cc(Cn2ccc(C(=O)C(F)(F)F)c2)nn1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone?
The InChIKey is IHWSUJZFDMHIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c1-16-5-8(14-15-16)6-17-3-2-7(4-17)9(18)10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone?
2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone has a molecular weight of 258.20 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 107045409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).