2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid

C10H13F3N2O2 — CID 103255863

IUPAC2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1ccc(C)n1NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-6-3-4-7(2)15(6)14-5-8(9(16)17)10(11,12)13/h3-4,8,14H,5H2,1-2H3,(H,16,17)
InChIKeyICMIWZPBCOYDOM-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.91
Rot. Bonds4

About 2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid

2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103255863) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103255863
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1ccc(C)n1NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-6-3-4-7(2)15(6)14-5-8(9(16)17)10(11,12)13/h3-4,8,14H,5H2,1-2H3,(H,16,17)
InChIKeyICMIWZPBCOYDOM-UHFFFAOYSA-N
XLogP1.91
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (CID 103255863) is 2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid is Cc1ccc(C)n1NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is ICMIWZPBCOYDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-6-3-4-7(2)15(6)14-5-8(9(16)17)10(11,12)13/h3-4,8,14H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 250.22 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103255863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).