3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

C7H8F3N3O — CID 126796065

IUPAC3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
SMILESCn1cncc1C(=O)NCC(F)(F)F
InChIInChI=1S/C7H8F3N3O/c1-13-4-11-2-5(13)6(14)12-3-7(8,9)10/h2,4H,3H2,1H3,(H,12,14)
InChIKeyCKJDRONTBDTINQ-UHFFFAOYSA-N
MW207.16 g/mol
LogP0.71
Rot. Bonds2

About 3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (PubChem CID 126796065) has the molecular formula C7H8F3N3O and a molecular weight of 207.16 g/mol. Its IUPAC name is 3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
PubChem CID126796065
Molecular FormulaC7H8F3N3O
Molecular Weight207.16 g/mol
Exact Mass207.06
IUPAC Name3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
SMILESCn1cncc1C(=O)NCC(F)(F)F
InChIInChI=1S/C7H8F3N3O/c1-13-4-11-2-5(13)6(14)12-3-7(8,9)10/h2,4H,3H2,1H3,(H,12,14)
InChIKeyCKJDRONTBDTINQ-UHFFFAOYSA-N
XLogP0.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid
CID 103510668
3-methyl-N-propylimidazole-4-carboxamide
CID 23552392
N-(3-chloropropyl)-3-methylimidazole-4-carboxamide
CID 103511152
N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide
CID 103510931
N-(2-bromo-3-methylbutyl)-3-methylimidazole-4-carboxamide
CID 103512202
6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 103510365
2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 103510660
(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107834565
2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107832370
N-(3-ethyl-2-hydroxypentyl)-3-methylimidazole-4-carboxamide
CID 107261964
N-(2-bromopentyl)-3-methylimidazole-4-carboxamide
CID 103512206
N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide
CID 125445492

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The IUPAC name of 3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (CID 126796065) is 3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is Cn1cncc1C(=O)NCC(F)(F)F.
What is the InChIKey of 3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The InChIKey is CKJDRONTBDTINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O/c1-13-4-11-2-5(13)6(14)12-3-7(8,9)10/h2,4H,3H2,1H3,(H,12,14).
What are the key properties of 3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide has a molecular weight of 207.16 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is sourced from PubChem (CID 126796065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).