2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C13H20F3N3O — CID 66405595

IUPAC2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)(C)NCc1ccn(CC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C13H20F3N3O/c1-12(2,3)18-6-10-4-5-19(7-10)8-11(20)17-9-13(14,15)16/h4-5,7,18H,6,8-9H2,1-3H3,(H,17,20)
InChIKeyKMDGFWPXWXHNQL-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.05
Rot. Bonds5

About 2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 66405595) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID66405595
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)(C)NCc1ccn(CC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C13H20F3N3O/c1-12(2,3)18-6-10-4-5-19(7-10)8-11(20)17-9-13(14,15)16/h4-5,7,18H,6,8-9H2,1-3H3,(H,17,20)
InChIKeyKMDGFWPXWXHNQL-UHFFFAOYSA-N
XLogP2.05
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 66405595) is 2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is CC(C)(C)NCc1ccn(CC(=O)NCC(F)(F)F)c1.
What is the InChIKey of 2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KMDGFWPXWXHNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-12(2,3)18-6-10-4-5-19(7-10)8-11(20)17-9-13(14,15)16/h4-5,7,18H,6,8-9H2,1-3H3,(H,17,20).
What are the key properties of 2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 291.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 66405595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).