5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid

C10H14F3N3O2 — CID 112737737

IUPAC5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid
SMILESCn1ccnc1NCCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-16-5-4-15-9(16)14-3-2-7(6-8(17)18)10(11,12)13/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyUJINKBIOUIDBLW-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.88
Rot. Bonds6

About 5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid

5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid (PubChem CID 112737737) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid
PubChem CID112737737
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid
SMILESCn1ccnc1NCCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-16-5-4-15-9(16)14-3-2-7(6-8(17)18)10(11,12)13/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyUJINKBIOUIDBLW-UHFFFAOYSA-N
XLogP1.88
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid (CID 112737737) is 5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid is Cn1ccnc1NCCC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid?
The InChIKey is UJINKBIOUIDBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-16-5-4-15-9(16)14-3-2-7(6-8(17)18)10(11,12)13/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid?
5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid has a molecular weight of 265.23 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 112737737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).