N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide

C16H10BrF3N2O3 — CID 91676785

IUPACN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(-c2nc3ccc(NC(=O)C(F)(F)F)cc3o2)cc1Br
InChIInChI=1S/C16H10BrF3N2O3/c1-24-12-5-2-8(6-10(12)17)14-22-11-4-3-9(7-13(11)25-14)21-15(23)16(18,19)20/h2-7H,1H3,(H,21,23)
InChIKeyIMEOITPRFZMPFC-UHFFFAOYSA-N
MW415.17 g/mol
LogP4.77
Rot. Bonds3

About N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide

N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide (PubChem CID 91676785) has the molecular formula C16H10BrF3N2O3 and a molecular weight of 415.17 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide
PubChem CID91676785
Molecular FormulaC16H10BrF3N2O3
Molecular Weight415.17 g/mol
Exact Mass413.98
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(-c2nc3ccc(NC(=O)C(F)(F)F)cc3o2)cc1Br
InChIInChI=1S/C16H10BrF3N2O3/c1-24-12-5-2-8(6-10(12)17)14-22-11-4-3-9(7-13(11)25-14)21-15(23)16(18,19)20/h2-7H,1H3,(H,21,23)
InChIKeyIMEOITPRFZMPFC-UHFFFAOYSA-N
XLogP4.77
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.17
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 667358
2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine
CID 54910238
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroacetamide
CID 9203602
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 5245089
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 9185246
N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide
CID 73254672
3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279804
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroacetamide
CID 17334912
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
CID 43913529
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide
CID 43914861

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide (CID 91676785) is N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide is COc1ccc(-c2nc3ccc(NC(=O)C(F)(F)F)cc3o2)cc1Br.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide?
The InChIKey is IMEOITPRFZMPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2O3/c1-24-12-5-2-8(6-10(12)17)14-22-11-4-3-9(7-13(11)25-14)21-15(23)16(18,19)20/h2-7H,1H3,(H,21,23).
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide?
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide has a molecular weight of 415.17 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91676785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).