methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate

C6H7F3N2O2 — CID 96839551

IUPACmethyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate
SMILESCOC(=O)[C@H]1CN=C(C(F)(F)F)N1
InChIInChI=1S/C6H7F3N2O2/c1-13-4(12)3-2-10-5(11-3)6(7,8)9/h3H,2H2,1H3,(H,10,11)/t3-/m1/s1
InChIKeyPTUIMTZXWBUAOK-GSVOUGTGSA-N
MW196.13 g/mol
LogP0.09
Rot. Bonds1

About methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate

methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate (PubChem CID 96839551) has the molecular formula C6H7F3N2O2 and a molecular weight of 196.13 g/mol. Its IUPAC name is methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate
PubChem CID96839551
Molecular FormulaC6H7F3N2O2
Molecular Weight196.13 g/mol
Exact Mass196.05
IUPAC Namemethyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate
SMILESCOC(=O)[C@H]1CN=C(C(F)(F)F)N1
InChIInChI=1S/C6H7F3N2O2/c1-13-4(12)3-2-10-5(11-3)6(7,8)9/h3H,2H2,1H3,(H,10,11)/t3-/m1/s1
InChIKeyPTUIMTZXWBUAOK-GSVOUGTGSA-N
XLogP0.09
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
The IUPAC name of methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate (CID 96839551) is methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate is COC(=O)[C@H]1CN=C(C(F)(F)F)N1.
What is the InChIKey of methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
The InChIKey is PTUIMTZXWBUAOK-GSVOUGTGSA-N. The full InChI is InChI=1S/C6H7F3N2O2/c1-13-4(12)3-2-10-5(11-3)6(7,8)9/h3H,2H2,1H3,(H,10,11)/t3-/m1/s1.
What are the key properties of methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate?
methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate has a molecular weight of 196.13 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate is sourced from PubChem (CID 96839551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).