3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid

C9H11F3N2O2 — CID 105497413

IUPAC3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid
SMILESCCc1[nH]c(CCC(=O)O)nc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-5-8(9(10,11)12)14-6(13-5)3-4-7(15)16/h2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyKSVLGUQDLVWJTA-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.01
Rot. Bonds4

About 3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid

3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid (PubChem CID 105497413) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid
PubChem CID105497413
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid
SMILESCCc1[nH]c(CCC(=O)O)nc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-5-8(9(10,11)12)14-6(13-5)3-4-7(15)16/h2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyKSVLGUQDLVWJTA-UHFFFAOYSA-N
XLogP2.01
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid (CID 105497413) is 3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid is CCc1[nH]c(CCC(=O)O)nc1C(F)(F)F.
What is the InChIKey of 3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid?
The InChIKey is KSVLGUQDLVWJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-2-5-8(9(10,11)12)14-6(13-5)3-4-7(15)16/h2-4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid?
3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid has a molecular weight of 236.19 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-4-(trifluoromethyl)-1H-imidazol-2-yl]propanoic acid is sourced from PubChem (CID 105497413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).