7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol

C22H17F3N2O2 — CID 136752970

IUPAC7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
SMILESCN(Cc1ccccc1)Cc1c(O)ccc2c(-c3cc(F)c(F)c(F)c3)noc12
InChIInChI=1S/C22H17F3N2O2/c1-27(11-13-5-3-2-4-6-13)12-16-19(28)8-7-15-21(26-29-22(15)16)14-9-17(23)20(25)18(24)10-14/h2-10,28H,11-12H2,1H3
InChIKeyJWKLYZFXIOSACS-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.25
Rot. Bonds5

About 7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol

7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol (PubChem CID 136752970) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol.

Molecular Properties

Compound Name7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
PubChem CID136752970
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
SMILESCN(Cc1ccccc1)Cc1c(O)ccc2c(-c3cc(F)c(F)c(F)c3)noc12
InChIInChI=1S/C22H17F3N2O2/c1-27(11-13-5-3-2-4-6-13)12-16-19(28)8-7-15-21(26-29-22(15)16)14-9-17(23)20(25)18(24)10-14/h2-10,28H,11-12H2,1H3
InChIKeyJWKLYZFXIOSACS-UHFFFAOYSA-N
XLogP5.25
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(morpholin-4-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
CID 136752915
7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
CID 136752991
7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol
CID 136752928
8-[[benzyl(methyl)amino]methyl]-3-(2-chlorophenyl)-7-hydroxychromen-4-one
CID 5446900
N-benzyl-3-(2-fluorophenyl)-N-methyl-[1,2]oxazolo[5,4-b]pyridin-6-amine
CID 71448253
N-[(4-boranyl-3-fluorophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 88897051
8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217453
2-[[benzyl(methyl)amino]methyl]-6-methylpyridin-3-ol
CID 122418730
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-phenylmethanamine
CID 25453292
7-chloro-3-(3,4-dichlorophenyl)-1,2-benzoxazol-6-ol
CID 173447125

Frequently Asked Questions

What is the IUPAC name of 7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
The IUPAC name of 7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol (CID 136752970) is 7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol.
What is the SMILES notation for 7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
The canonical SMILES for 7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol is CN(Cc1ccccc1)Cc1c(O)ccc2c(-c3cc(F)c(F)c(F)c3)noc12.
What is the InChIKey of 7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
The InChIKey is JWKLYZFXIOSACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c1-27(11-13-5-3-2-4-6-13)12-16-19(28)8-7-15-21(26-29-22(15)16)14-9-17(23)20(25)18(24)10-14/h2-10,28H,11-12H2,1H3.
What are the key properties of 7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol has a molecular weight of 398.38 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol is sourced from PubChem (CID 136752970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).