2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine

C13H16F3N3 — CID 115518332

IUPAC2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine
SMILESNCCc1cn(CCCC(F)(F)F)c2ncccc12
InChIInChI=1S/C13H16F3N3/c14-13(15,16)5-2-8-19-9-10(4-6-17)11-3-1-7-18-12(11)19/h1,3,7,9H,2,4-6,8,17H2
InChIKeyJVBSHZZFQBZZFM-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.88
Rot. Bonds5

About 2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine

2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine (PubChem CID 115518332) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine
PubChem CID115518332
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine
SMILESNCCc1cn(CCCC(F)(F)F)c2ncccc12
InChIInChI=1S/C13H16F3N3/c14-13(15,16)5-2-8-19-9-10(4-6-17)11-3-1-7-18-12(11)19/h1,3,7,9H,2,4-6,8,17H2
InChIKeyJVBSHZZFQBZZFM-UHFFFAOYSA-N
XLogP2.88
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(trifluoromethoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]ethanamine
CID 66412425
5-[3-(2-aminoethyl)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethylpentanenitrile
CID 66412628
2-(1-hexylpyrrolo[2,3-b]pyridin-3-yl)ethanamine
CID 66411058
2-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]ethanamine
CID 103015076
2-[1-(2-butoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine
CID 66413024
2-[1-[3-(oxolan-2-yl)propyl]pyrrolo[2,3-b]pyridin-3-yl]ethanamine
CID 66411455
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethanamine
CID 103049943
(1-pentylpyrrolo[2,3-b]pyridin-3-yl)methanamine
CID 66415692
2-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethanamine
CID 66413022
N-[[1-(3,3,3-trifluoropropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine
CID 66410846
2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethanamine
CID 79697393
[1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methanamine
CID 66416272

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine?
The IUPAC name of 2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine (CID 115518332) is 2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine.
What is the SMILES notation for 2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine?
The canonical SMILES for 2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine is NCCc1cn(CCCC(F)(F)F)c2ncccc12.
What is the InChIKey of 2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine?
The InChIKey is JVBSHZZFQBZZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3/c14-13(15,16)5-2-8-19-9-10(4-6-17)11-3-1-7-18-12(11)19/h1,3,7,9H,2,4-6,8,17H2.
What are the key properties of 2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine?
2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine has a molecular weight of 271.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine is sourced from PubChem (CID 115518332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).