(2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol

C18H19FN2O3 — CID 122413452

IUPAC(2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
SMILESCN(C)c1ccc(-c2nc3cc(OC[C@@H](O)CF)ccc3o2)cc1
InChIInChI=1S/C18H19FN2O3/c1-21(2)13-5-3-12(4-6-13)18-20-16-9-15(7-8-17(16)24-18)23-11-14(22)10-19/h3-9,14,22H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyKJOHCRRNMSTWKB-AWEZNQCLSA-N
MW330.36 g/mol
LogP3.27
Rot. Bonds6

About (2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol

(2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol (PubChem CID 122413452) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is (2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
PubChem CID122413452
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name(2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
SMILESCN(C)c1ccc(-c2nc3cc(OC[C@@H](O)CF)ccc3o2)cc1
InChIInChI=1S/C18H19FN2O3/c1-21(2)13-5-3-12(4-6-13)18-20-16-9-15(7-8-17(16)24-18)23-11-14(22)10-19/h3-9,14,22H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyKJOHCRRNMSTWKB-AWEZNQCLSA-N
XLogP3.27
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
CID 122413455
4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
CID 144970947
[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 122417198
(2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol
CID 129018172
(2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
CID 122413458
4-(5-ethyl-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
CID 91684357
5-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylpyridin-2-amine
CID 71453771
[(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
CID 122417228
1-[2-[4-(dimethylamino)phenyl]quinolin-6-yl]oxypentan-2-ol
CID 170244403
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]propanamide
CID 1361244
2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide
CID 169367890
2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 90856752

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol?
The IUPAC name of (2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol (CID 122413452) is (2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol.
What is the SMILES notation for (2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol?
The canonical SMILES for (2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol is CN(C)c1ccc(-c2nc3cc(OC[C@@H](O)CF)ccc3o2)cc1.
What is the InChIKey of (2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol?
The InChIKey is KJOHCRRNMSTWKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-21(2)13-5-3-12(4-6-13)18-20-16-9-15(7-8-17(16)24-18)23-11-14(22)10-19/h3-9,14,22H,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol?
(2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol has a molecular weight of 330.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol is sourced from PubChem (CID 122413452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).