2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate

C16H13F3N4O2 — CID 171511722

IUPAC2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCC(F)(F)F)cc1-c1ncc2cccn2n1
InChIInChI=1S/C16H13F3N4O2/c1-10-4-5-11(21-15(24)25-9-16(17,18)19)7-13(10)14-20-8-12-3-2-6-23(12)22-14/h2-8H,9H2,1H3,(H,21,24)
InChIKeyYVWACJLFYRXIGG-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.82
Rot. Bonds3

About 2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate

2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate (PubChem CID 171511722) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate
PubChem CID171511722
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCC(F)(F)F)cc1-c1ncc2cccn2n1
InChIInChI=1S/C16H13F3N4O2/c1-10-4-5-11(21-15(24)25-9-16(17,18)19)7-13(10)14-20-8-12-3-2-6-23(12)22-14/h2-8H,9H2,1H3,(H,21,24)
InChIKeyYVWACJLFYRXIGG-UHFFFAOYSA-N
XLogP3.82
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate (CID 171511722) is 2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate is Cc1ccc(NC(=O)OCC(F)(F)F)cc1-c1ncc2cccn2n1.
What is the InChIKey of 2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate?
The InChIKey is YVWACJLFYRXIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c1-10-4-5-11(21-15(24)25-9-16(17,18)19)7-13(10)14-20-8-12-3-2-6-23(12)22-14/h2-8H,9H2,1H3,(H,21,24).
What are the key properties of 2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate?
2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate has a molecular weight of 350.30 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate is sourced from PubChem (CID 171511722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).