N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide

C16H11F3N2O3 — CID 102373392

IUPACN-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide
SMILESCOc1c(F)c(F)c(-c2nc3ccccc3o2)c(NC(C)=O)c1F
InChIInChI=1S/C16H11F3N2O3/c1-7(22)20-14-10(11(17)12(18)15(23-2)13(14)19)16-21-8-5-3-4-6-9(8)24-16/h3-6H,1-2H3,(H,20,22)
InChIKeyAPAIULQIPYPTJU-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.88
Rot. Bonds3

About N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide

N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide (PubChem CID 102373392) has the molecular formula C16H11F3N2O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide
PubChem CID102373392
Molecular FormulaC16H11F3N2O3
Molecular Weight336.27 g/mol
Exact Mass336.07
IUPAC NameN-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide
SMILESCOc1c(F)c(F)c(-c2nc3ccccc3o2)c(NC(C)=O)c1F
InChIInChI=1S/C16H11F3N2O3/c1-7(22)20-14-10(11(17)12(18)15(23-2)13(14)19)16-21-8-5-3-4-6-9(8)24-16/h3-6H,1-2H3,(H,20,22)
InChIKeyAPAIULQIPYPTJU-UHFFFAOYSA-N
XLogP3.88
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline
CID 11129738
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
N-[2-[2-acetamido-5-(1,3-benzoxazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 10815304
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364043
5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 4269409
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
CID 2279820
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3532031
2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole
CID 24773372
2,3,5,6-tetrafluoro-4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 17110623
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 24599401
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114304
2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 17316597

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide?
The IUPAC name of N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide (CID 102373392) is N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide.
What is the SMILES notation for N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide?
The canonical SMILES for N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide is COc1c(F)c(F)c(-c2nc3ccccc3o2)c(NC(C)=O)c1F.
What is the InChIKey of N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide?
The InChIKey is APAIULQIPYPTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3/c1-7(22)20-14-10(11(17)12(18)15(23-2)13(14)19)16-21-8-5-3-4-6-9(8)24-16/h3-6H,1-2H3,(H,20,22).
What are the key properties of N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide?
N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide has a molecular weight of 336.27 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide is sourced from PubChem (CID 102373392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).