(2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol

C23H20ClFN2O3 — CID 70110835

IUPAC(2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol
SMILESO[C@H](CNCc1ccc(Cl)cc1)COc1ccc(-c2onc3cc(F)ccc23)cc1
InChIInChI=1S/C23H20ClFN2O3/c24-17-5-1-15(2-6-17)12-26-13-19(28)14-29-20-8-3-16(4-9-20)23-21-10-7-18(25)11-22(21)27-30-23/h1-11,19,26,28H,12-14H2/t19-/m1/s1
InChIKeyBNCFIHSTEPNGAJ-LJQANCHMSA-N
MW426.88 g/mol
LogP4.82
Rot. Bonds8

About (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol

(2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol (PubChem CID 70110835) has the molecular formula C23H20ClFN2O3 and a molecular weight of 426.88 g/mol. Its IUPAC name is (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol
PubChem CID70110835
Molecular FormulaC23H20ClFN2O3
Molecular Weight426.88 g/mol
Exact Mass426.11
IUPAC Name(2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol
SMILESO[C@H](CNCc1ccc(Cl)cc1)COc1ccc(-c2onc3cc(F)ccc23)cc1
InChIInChI=1S/C23H20ClFN2O3/c24-17-5-1-15(2-6-17)12-26-13-19(28)14-29-20-8-3-16(4-9-20)23-21-10-7-18(25)11-22(21)27-30-23/h1-11,19,26,28H,12-14H2/t19-/m1/s1
InChIKeyBNCFIHSTEPNGAJ-LJQANCHMSA-N
XLogP4.82
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 67013598
(2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol
CID 67012144
(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol
CID 70110272
(2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 67013286
1-(2,4-dichlorophenoxy)-3-[(4-fluorophenyl)methylamino]propan-2-ol
CID 168510550
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 56814710
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-ol
CID 70108579
1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methylamino]propan-2-ol
CID 60632821
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]-N-methylbenzamide
CID 110887813
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 78971544
1-(4-fluorophenoxy)-3-[(3-methylphenyl)methylamino]propan-2-ol
CID 60729279

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol (CID 70110835) is (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol is O[C@H](CNCc1ccc(Cl)cc1)COc1ccc(-c2onc3cc(F)ccc23)cc1.
What is the InChIKey of (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol?
The InChIKey is BNCFIHSTEPNGAJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20ClFN2O3/c24-17-5-1-15(2-6-17)12-26-13-19(28)14-29-20-8-3-16(4-9-20)23-21-10-7-18(25)11-22(21)27-30-23/h1-11,19,26,28H,12-14H2/t19-/m1/s1.
What are the key properties of (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol?
(2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol has a molecular weight of 426.88 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-chlorophenyl)methylamino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 70110835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).