2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide

C16H10BrF3N2O3 — CID 11988401

IUPAC2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide
SMILESO=C(Nc1noc2cccc(OCC(F)(F)F)c12)c1ccccc1Br
InChIInChI=1S/C16H10BrF3N2O3/c17-10-5-2-1-4-9(10)15(23)21-14-13-11(24-8-16(18,19)20)6-3-7-12(13)25-22-14/h1-7H,8H2,(H,21,22,23)
InChIKeySKRPDVNNAFEZMA-UHFFFAOYSA-N
MW415.17 g/mol
LogP4.78
Rot. Bonds4

About 2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide

2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide (PubChem CID 11988401) has the molecular formula C16H10BrF3N2O3 and a molecular weight of 415.17 g/mol. Its IUPAC name is 2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide
PubChem CID11988401
Molecular FormulaC16H10BrF3N2O3
Molecular Weight415.17 g/mol
Exact Mass413.98
IUPAC Name2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide
SMILESO=C(Nc1noc2cccc(OCC(F)(F)F)c12)c1ccccc1Br
InChIInChI=1S/C16H10BrF3N2O3/c17-10-5-2-1-4-9(10)15(23)21-14-13-11(24-8-16(18,19)20)6-3-7-12(13)25-22-14/h1-7H,8H2,(H,21,22,23)
InChIKeySKRPDVNNAFEZMA-UHFFFAOYSA-N
XLogP4.78
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.17
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid
CID 67409960
methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate
CID 87432512
N'-(2-bromobenzoyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
CID 31853242
2-bromo-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzamide
CID 84565043
2-(1,2-benzoxazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 26157703
1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate
CID 159689890
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
N-(1,2-benzoxazol-3-yl)-2,3-difluorobenzamide
CID 11988661
3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61391092
2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 5088026
2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 160645363
sodium 2-(2,2,2-trifluoroethoxy)benzoate
CID 23667245

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide?
The IUPAC name of 2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide (CID 11988401) is 2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide?
The canonical SMILES for 2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide is O=C(Nc1noc2cccc(OCC(F)(F)F)c12)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide?
The InChIKey is SKRPDVNNAFEZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2O3/c17-10-5-2-1-4-9(10)15(23)21-14-13-11(24-8-16(18,19)20)6-3-7-12(13)25-22-14/h1-7H,8H2,(H,21,22,23).
What are the key properties of 2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide?
2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide has a molecular weight of 415.17 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide is sourced from PubChem (CID 11988401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).