(2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate

C16H10F3NO3 — CID 110494488

IUPAC(2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate
SMILESCc1nc2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2o1
InChIInChI=1S/C16H10F3NO3/c1-9-20-13-7-6-12(8-14(13)22-9)23-15(21)10-2-4-11(5-3-10)16(17,18)19/h2-8H,1H3
InChIKeyRSVULQCCYUKHIN-UHFFFAOYSA-N
MW321.25 g/mol
LogP4.37
Rot. Bonds2

About (2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate

(2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate (PubChem CID 110494488) has the molecular formula C16H10F3NO3 and a molecular weight of 321.25 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate
PubChem CID110494488
Molecular FormulaC16H10F3NO3
Molecular Weight321.25 g/mol
Exact Mass321.06
IUPAC Name(2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate
SMILESCc1nc2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2o1
InChIInChI=1S/C16H10F3NO3/c1-9-20-13-7-6-12(8-14(13)22-9)23-15(21)10-2-4-11(5-3-10)16(17,18)19/h2-8H,1H3
InChIKeyRSVULQCCYUKHIN-UHFFFAOYSA-N
XLogP4.37
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate 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

(2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate
CID 110494414
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
(2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate
CID 110494513
(2-methyl-1,3-benzoxazol-6-yl) 2-methoxybenzoate
CID 110494411
dibenzofuran-2-yl 4-(trifluoromethyl)benzoate
CID 2472761
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
2-methyl-1,3-benzoxazole-6-carboxamide
CID 82490560
(2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate
CID 110494493
2-(2-methyl-1,3-benzoxazol-6-yl)propan-2-amine
CID 82403969
2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116918123

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate?
The IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate (CID 110494488) is (2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate?
The canonical SMILES for (2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate is Cc1nc2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2o1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate?
The InChIKey is RSVULQCCYUKHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3/c1-9-20-13-7-6-12(8-14(13)22-9)23-15(21)10-2-4-11(5-3-10)16(17,18)19/h2-8H,1H3.
What are the key properties of (2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate?
(2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate has a molecular weight of 321.25 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 110494488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).