2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid

C11H17F2N3O2 — CID 62820459

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1nccn1C(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C11H17F2N3O2/c1-4-15(11(2,3)9(17)18)7-8-14-5-6-16(8)10(12)13/h5-6,10H,4,7H2,1-3H3,(H,17,18)
InChIKeyGGWSRFCSFZOWCS-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.96
Rot. Bonds6

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid

2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62820459) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid
PubChem CID62820459
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1nccn1C(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C11H17F2N3O2/c1-4-15(11(2,3)9(17)18)7-8-14-5-6-16(8)10(12)13/h5-6,10H,4,7H2,1-3H3,(H,17,18)
InChIKeyGGWSRFCSFZOWCS-UHFFFAOYSA-N
XLogP1.96
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid (CID 62820459) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid is CCN(Cc1nccn1C(F)F)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is GGWSRFCSFZOWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-4-15(11(2,3)9(17)18)7-8-14-5-6-16(8)10(12)13/h5-6,10H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 261.27 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62820459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).