1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol

C22H22F5N3O2 — CID 12521599

IUPAC1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ccc(-c2ncc(-c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1
InChIInChI=1S/C22H22F5N3O2/c1-22(2,3)29-8-12(31)10-32-13-6-4-11(5-7-13)21-28-9-14(30-21)15-16(23)18(25)20(27)19(26)17(15)24/h4-7,9,12,29,31H,8,10H2,1-3H3,(H,28,30)
InChIKeyOBSKBHYHDKISIS-UHFFFAOYSA-N
MW455.43 g/mol
LogP4.57
Rot. Bonds7

About 1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol

1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol (PubChem CID 12521599) has the molecular formula C22H22F5N3O2 and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
PubChem CID12521599
Molecular FormulaC22H22F5N3O2
Molecular Weight455.43 g/mol
Exact Mass455.16
IUPAC Name1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ccc(-c2ncc(-c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1
InChIInChI=1S/C22H22F5N3O2/c1-22(2,3)29-8-12(31)10-32-13-6-4-11(5-7-13)21-28-9-14(30-21)15-16(23)18(25)20(27)19(26)17(15)24/h4-7,9,12,29,31H,8,10H2,1-3H3,(H,28,30)
InChIKeyOBSKBHYHDKISIS-UHFFFAOYSA-N
XLogP4.57
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol (CID 12521599) is 1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol is CC(C)(C)NCC(O)COc1ccc(-c2ncc(-c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1.
What is the InChIKey of 1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol?
The InChIKey is OBSKBHYHDKISIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N3O2/c1-22(2,3)29-8-12(31)10-32-13-6-4-11(5-7-13)21-28-9-14(30-21)15-16(23)18(25)20(27)19(26)17(15)24/h4-7,9,12,29,31H,8,10H2,1-3H3,(H,28,30).
What are the key properties of 1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol?
1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol has a molecular weight of 455.43 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 12521599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).