2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole

C13H19F3N2O — CID 172585428

IUPAC2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole
SMILESCCC(C)c1nc(C(F)(F)F)cn1C1CCOCC1
InChIInChI=1S/C13H19F3N2O/c1-3-9(2)12-17-11(13(14,15)16)8-18(12)10-4-6-19-7-5-10/h8-10H,3-7H2,1-2H3
InChIKeyBKSQQBFKCOAZKE-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.77
Rot. Bonds3

About 2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole

2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole (PubChem CID 172585428) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole
PubChem CID172585428
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole
SMILESCCC(C)c1nc(C(F)(F)F)cn1C1CCOCC1
InChIInChI=1S/C13H19F3N2O/c1-3-9(2)12-17-11(13(14,15)16)8-18(12)10-4-6-19-7-5-10/h8-10H,3-7H2,1-2H3
InChIKeyBKSQQBFKCOAZKE-UHFFFAOYSA-N
XLogP3.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-{[1-(3-methoxypropyl)-5-methyl-1H-imidazol-2-yl]methyl}piperidine
CID 86820593
4-(5-methyl-2-tetrahydro-2H-pyran-4-yl-1H-imidazol-1-yl)piperidine
CID 90488060
3-[5-Methyl-2-(oxan-4-YL)-1H-imidazol-1-YL]piperidine
CID 90488101
2-[5-Methyl-2-(oxan-4-YL)-1H-imidazol-1-YL]ethan-1-amine
CID 91911584
1-Cycloheptyl-4-{[5-methyl-2-(oxan-4-YL)-1H-imidazol-1-YL]methyl}piperidine
CID 124047030
1-Methyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine
CID 118303240
methyl 2-(tetrahydro-2H-pyran-4-yl)-4-(trifluoromethyl)-1H-imidazole
CID 118956042
2-(oxan-4-yl)-4-(trifluoromethyl)-1H-imidazole
CID 118956079
2-fluoro-N,N-dimethyl-1-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-amine
CID 141174266
1-[(4-fluorooxan-4-yl)methyl]-4-methyl-2-[(Z)-prop-1-enyl]imidazole
CID 144950624
Ethane;1-methyl-2-propan-2-yl-4-(trifluoromethyl)imidazole
CID 153629249
5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-1-(oxan-4-yl)-2H-pyrimidine
CID 154248901

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole?
The IUPAC name of 2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole (CID 172585428) is 2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole?
The canonical SMILES for 2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole is CCC(C)c1nc(C(F)(F)F)cn1C1CCOCC1.
What is the InChIKey of 2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole?
The InChIKey is BKSQQBFKCOAZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-3-9(2)12-17-11(13(14,15)16)8-18(12)10-4-6-19-7-5-10/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole?
2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole has a molecular weight of 276.30 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-(oxan-4-yl)-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 172585428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).