7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol

C18H15F3N2O3 — CID 136752915

IUPAC7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
SMILESOc1ccc2c(-c3cc(F)c(F)c(F)c3)noc2c1CN1CCOCC1
InChIInChI=1S/C18H15F3N2O3/c19-13-7-10(8-14(20)16(13)21)17-11-1-2-15(24)12(18(11)26-22-17)9-23-3-5-25-6-4-23/h1-2,7-8,24H,3-6,9H2
InChIKeyOWAPNDAKKPTYHM-UHFFFAOYSA-N
MW364.32 g/mol
LogP3.45
Rot. Bonds3

About 7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol

7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol (PubChem CID 136752915) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol.

Molecular Properties

Compound Name7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
PubChem CID136752915
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
SMILESOc1ccc2c(-c3cc(F)c(F)c(F)c3)noc2c1CN1CCOCC1
InChIInChI=1S/C18H15F3N2O3/c19-13-7-10(8-14(20)16(13)21)17-11-1-2-15(24)12(18(11)26-22-17)9-23-3-5-25-6-4-23/h1-2,7-8,24H,3-6,9H2
InChIKeyOWAPNDAKKPTYHM-UHFFFAOYSA-N
XLogP3.45
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
CID 136752942
7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
CID 136752991
2,4-difluoro-3-(morpholin-4-ylmethyl)phenol
CID 126778749
3-hydroxy-4-(morpholin-4-ylmethyl)benzo[c]chromen-6-one
CID 5392010
3,4-dichloro-2-(morpholin-4-ylmethyl)phenol
CID 12823160
7-hydroxy-8-(morpholin-4-ylmethyl)-3-phenylchromen-4-one;hydrochloride
CID 126476287
7-hydroxy-3-methyl-8-(morpholin-4-ylmethyl)chromen-2-one;hydrochloride
CID 21159653
2-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenol
CID 107694057
3-amino-2-(morpholin-4-ylmethyl)phenol;azane
CID 69382401
3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5449305
3-[(2-methoxyphenyl)methyl]-7-[(4-phenylpiperazin-1-yl)methyl]-1,2-benzoxazol-6-ol
CID 136887066
10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane
CID 101025185

Frequently Asked Questions

What is the IUPAC name of 7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
The IUPAC name of 7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol (CID 136752915) is 7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol.
What is the SMILES notation for 7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
The canonical SMILES for 7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol is Oc1ccc2c(-c3cc(F)c(F)c(F)c3)noc2c1CN1CCOCC1.
What is the InChIKey of 7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
The InChIKey is OWAPNDAKKPTYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c19-13-7-10(8-14(20)16(13)21)17-11-1-2-15(24)12(18(11)26-22-17)9-23-3-5-25-6-4-23/h1-2,7-8,24H,3-6,9H2.
What are the key properties of 7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol has a molecular weight of 364.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol is sourced from PubChem (CID 136752915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).