1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid

C9H11F3N2O3 — CID 106716934

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCOCC(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)5-17-3-1-2-14-4-7(8(15)16)13-6-14/h4,6H,1-3,5H2,(H,15,16)
InChIKeyKCIAXFVPSSYETF-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.55
Rot. Bonds6

About 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid

1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid (PubChem CID 106716934) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid
PubChem CID106716934
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCOCC(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)5-17-3-1-2-14-4-7(8(15)16)13-6-14/h4,6H,1-3,5H2,(H,15,16)
InChIKeyKCIAXFVPSSYETF-UHFFFAOYSA-N
XLogP1.55
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid
CID 107496731
1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde
CID 106716641
ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate
CID 114203731
4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole
CID 106720831
1-[2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 167926268
1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]propan-2-amine
CID 106721209
1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid
CID 106716915
1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497614
1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid
CID 63106484
5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid
CID 79114500
1-ethylimidazole-4-carboxylic acid;hydrochloride
CID 122156639
1-[2-(2-methylprop-2-enoyloxy)ethyl]imidazole-4-carboxylic acid
CID 144989130

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid (CID 106716934) is 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCCOCC(F)(F)F)cn1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid?
The InChIKey is KCIAXFVPSSYETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c10-9(11,12)5-17-3-1-2-14-4-7(8(15)16)13-6-14/h4,6H,1-3,5H2,(H,15,16).
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid?
1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 106716934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).