[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate

C17H16F6N2O3 — CID 10295000

IUPAC[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1cnc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C17H16F6N2O3/c1-9(2)14(26)28-8-12-7-24-13(25-12)10-3-5-11(6-4-10)15(27,16(18,19)20)17(21,22)23/h3-7,9,27H,8H2,1-2H3,(H,24,25)
InChIKeyHKXMGTFZEDRXKH-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.09
Rot. Bonds5

About [2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate

[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate (PubChem CID 10295000) has the molecular formula C17H16F6N2O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is [2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate
PubChem CID10295000
Molecular FormulaC17H16F6N2O3
Molecular Weight410.31 g/mol
Exact Mass410.11
IUPAC Name[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1cnc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C17H16F6N2O3/c1-9(2)14(26)28-8-12-7-24-13(25-12)10-3-5-11(6-4-10)15(27,16(18,19)20)17(21,22)23/h3-7,9,27H,8H2,1-2H3,(H,24,25)
InChIKeyHKXMGTFZEDRXKH-UHFFFAOYSA-N
XLogP4.09
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate?
The IUPAC name of [2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate (CID 10295000) is [2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate?
The canonical SMILES for [2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1cnc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[nH]1.
What is the InChIKey of [2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate?
The InChIKey is HKXMGTFZEDRXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N2O3/c1-9(2)14(26)28-8-12-7-24-13(25-12)10-3-5-11(6-4-10)15(27,16(18,19)20)17(21,22)23/h3-7,9,27H,8H2,1-2H3,(H,24,25).
What are the key properties of [2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate?
[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate has a molecular weight of 410.31 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 10295000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).