1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol

C17H21ClF3N3O2 — CID 12521616

IUPAC1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1Cl
InChIInChI=1S/C17H21ClF3N3O2/c1-16(2,3)23-7-11(25)9-26-13-5-4-10(6-12(13)18)15-22-8-14(24-15)17(19,20)21/h4-6,8,11,23,25H,7,9H2,1-3H3,(H,22,24)
InChIKeyIRRBXAZNEXLKEJ-UHFFFAOYSA-N
MW391.82 g/mol
LogP3.88
Rot. Bonds6

About 1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol

1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol (PubChem CID 12521616) has the molecular formula C17H21ClF3N3O2 and a molecular weight of 391.82 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
PubChem CID12521616
Molecular FormulaC17H21ClF3N3O2
Molecular Weight391.82 g/mol
Exact Mass391.13
IUPAC Name1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1Cl
InChIInChI=1S/C17H21ClF3N3O2/c1-16(2,3)23-7-11(25)9-26-13-5-4-10(6-12(13)18)15-22-8-14(24-15)17(19,20)21/h4-6,8,11,23,25H,7,9H2,1-3H3,(H,22,24)
InChIKeyIRRBXAZNEXLKEJ-UHFFFAOYSA-N
XLogP3.88
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 12878477
1-(propan-2-ylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 12878476
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
CID 139024800
1-(tert-butylamino)-3-(3-chloro-2-fluorophenoxy)propan-2-ol
CID 116688883
2-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 3412619
3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 63902473
1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518
1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
CID 115476132
1-(tert-butylamino)-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propan-2-ol
CID 70134512
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol (CID 12521616) is 1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol is CC(C)(C)NCC(O)COc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1Cl.
What is the InChIKey of 1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol?
The InChIKey is IRRBXAZNEXLKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N3O2/c1-16(2,3)23-7-11(25)9-26-13-5-4-10(6-12(13)18)15-22-8-14(24-15)17(19,20)21/h4-6,8,11,23,25H,7,9H2,1-3H3,(H,22,24).
What are the key properties of 1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol?
1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol has a molecular weight of 391.82 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 12521616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).