4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide

C23H12ClF7N2O2 — CID 170794755

IUPAC4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3o2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H12ClF7N2O2/c24-15-7-4-12(5-8-15)19(34)32-16-3-1-2-13(10-16)20-33-17-9-6-14(11-18(17)35-20)21(25,22(26,27)28)23(29,30)31/h1-11H,(H,32,34)
InChIKeyAQQXRUSOLUDEMI-UHFFFAOYSA-N
MW516.80 g/mol
LogP7.69
Rot. Bonds4

About 4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide

4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide (PubChem CID 170794755) has the molecular formula C23H12ClF7N2O2 and a molecular weight of 516.80 g/mol. Its IUPAC name is 4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide
PubChem CID170794755
Molecular FormulaC23H12ClF7N2O2
Molecular Weight516.80 g/mol
Exact Mass516.05
IUPAC Name4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3o2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H12ClF7N2O2/c24-15-7-4-12(5-8-15)19(34)32-16-3-1-2-13(10-16)20-33-17-9-6-14(11-18(17)35-20)21(25,22(26,27)28)23(29,30)31/h1-11H,(H,32,34)
InChIKeyAQQXRUSOLUDEMI-UHFFFAOYSA-N
XLogP7.69
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.80
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide (CID 170794755) is 4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nc3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3o2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide?
The InChIKey is AQQXRUSOLUDEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF7N2O2/c24-15-7-4-12(5-8-15)19(34)32-16-3-1-2-13(10-16)20-33-17-9-6-14(11-18(17)35-20)21(25,22(26,27)28)23(29,30)31/h1-11H,(H,32,34).
What are the key properties of 4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide?
4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide has a molecular weight of 516.80 g/mol, XLogP of 7.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 170794755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).