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

C17H22F3N3O2 — CID 12878477

IUPAC(2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(C)NC[C@H](O)COc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1
InChIInChI=1S/C17H22F3N3O2/c1-16(2,3)22-8-12(24)10-25-13-6-4-11(5-7-13)15-21-9-14(23-15)17(18,19)20/h4-7,9,12,22,24H,8,10H2,1-3H3,(H,21,23)/t12-/m0/s1
InChIKeyOHUGUDLAWZZRCF-LBPRGKRZSA-N
MW357.38 g/mol
LogP3.22
Rot. Bonds6

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

(2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol (PubChem CID 12878477) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is (2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
PubChem CID12878477
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name(2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(C)NC[C@H](O)COc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1
InChIInChI=1S/C17H22F3N3O2/c1-16(2,3)22-8-12(24)10-25-13-6-4-11(5-7-13)15-21-9-14(23-15)17(18,19)20/h4-7,9,12,22,24H,8,10H2,1-3H3,(H,21,23)/t12-/m0/s1
InChIKeyOHUGUDLAWZZRCF-LBPRGKRZSA-N
XLogP3.22
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(propan-2-ylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 12878476
1-(tert-butylamino)-3-[2-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 12521616
1-(tert-butylamino)-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propan-2-ol
CID 70134512
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
1-chloro-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 12878473
2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-imidazole
CID 151930953
2-[4-(chloromethyl)phenyl]-5-(trifluoromethyl)-1H-imidazole
CID 170707449
1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
CID 115476132

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol (CID 12878477) is (2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol is CC(C)(C)NC[C@H](O)COc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1.
What is the InChIKey of (2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol?
The InChIKey is OHUGUDLAWZZRCF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-16(2,3)22-8-12(24)10-25-13-6-4-11(5-7-13)15-21-9-14(23-15)17(18,19)20/h4-7,9,12,22,24H,8,10H2,1-3H3,(H,21,23)/t12-/m0/s1.
What are the key properties of (2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol?
(2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol has a molecular weight of 357.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 12878477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).