2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H14F3N3O2 — CID 79790960

IUPAC2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCc1cncn1C1CC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O2/c1-10(9(18)19,11(12,13)14)16-5-8-4-15-6-17(8)7-2-3-7/h4,6-7,16H,2-3,5H2,1H3,(H,18,19)
InChIKeyNOXHXNDTTICRQN-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.71
Rot. Bonds5

About 2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790960) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790960
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCc1cncn1C1CC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O2/c1-10(9(18)19,11(12,13)14)16-5-8-4-15-6-17(8)7-2-3-7/h4,6-7,16H,2-3,5H2,1H3,(H,18,19)
InChIKeyNOXHXNDTTICRQN-UHFFFAOYSA-N
XLogP1.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790960) is 2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NCc1cncn1C1CC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is NOXHXNDTTICRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-10(9(18)19,11(12,13)14)16-5-8-4-15-6-17(8)7-2-3-7/h4,6-7,16H,2-3,5H2,1H3,(H,18,19).
What are the key properties of 2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 277.25 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).