2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide

C21H11F5N2O2 — CID 4105266

IUPAC2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCc1ccccc1-c1nc2cc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2o1
InChIInChI=1S/C21H11F5N2O2/c1-9-4-2-3-5-11(9)21-28-12-8-10(6-7-13(12)30-21)27-20(29)14-15(22)17(24)19(26)18(25)16(14)23/h2-8H,1H3,(H,27,29)
InChIKeyDOQOVRBPKDEYST-UHFFFAOYSA-N
MW418.32 g/mol
LogP5.75
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide

2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide (PubChem CID 4105266) has the molecular formula C21H11F5N2O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
PubChem CID4105266
Molecular FormulaC21H11F5N2O2
Molecular Weight418.32 g/mol
Exact Mass418.07
IUPAC Name2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCc1ccccc1-c1nc2cc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2o1
InChIInChI=1S/C21H11F5N2O2/c1-9-4-2-3-5-11(9)21-28-12-8-10(6-7-13(12)30-21)27-20(29)14-15(22)17(24)19(26)18(25)16(14)23/h2-8H,1H3,(H,27,29)
InChIKeyDOQOVRBPKDEYST-UHFFFAOYSA-N
XLogP5.75
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 952231
2,3,4,5,6-pentafluoro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4135318
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,6-dimethoxybenzamide
CID 19630286
2-fluoro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2244594
N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17110986
5-(2,3-dichlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 23966661
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-methylbenzamide
CID 801337
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
CID 1009733
2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 17316597
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114304
3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide
CID 17362639
3,4-dichloro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3952497

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide (CID 4105266) is 2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide is Cc1ccccc1-c1nc2cc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2o1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is DOQOVRBPKDEYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F5N2O2/c1-9-4-2-3-5-11(9)21-28-12-8-10(6-7-13(12)30-21)27-20(29)14-15(22)17(24)19(26)18(25)16(14)23/h2-8H,1H3,(H,27,29).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide?
2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 418.32 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 4105266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).