N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide

C21H11F7N2O2S — CID 170794748

IUPACN-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3o2)c1)c1cccs1
InChIInChI=1S/C21H11F7N2O2S/c22-19(20(23,24)25,21(26,27)28)12-6-7-14-15(10-12)32-18(30-14)11-3-1-4-13(9-11)29-17(31)16-5-2-8-33-16/h1-10H,(H,29,31)
InChIKeyJVCUTRVDFRIGRB-UHFFFAOYSA-N
MW488.38 g/mol
LogP7.10
Rot. Bonds4

About N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide

N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide (PubChem CID 170794748) has the molecular formula C21H11F7N2O2S and a molecular weight of 488.38 g/mol. Its IUPAC name is N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide
PubChem CID170794748
Molecular FormulaC21H11F7N2O2S
Molecular Weight488.38 g/mol
Exact Mass488.04
IUPAC NameN-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3o2)c1)c1cccs1
InChIInChI=1S/C21H11F7N2O2S/c22-19(20(23,24)25,21(26,27)28)12-6-7-14-15(10-12)32-18(30-14)11-3-1-4-13(9-11)29-17(31)16-5-2-8-33-16/h1-10H,(H,29,31)
InChIKeyJVCUTRVDFRIGRB-UHFFFAOYSA-N
XLogP7.10
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide (CID 170794748) is N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1cccc(-c2nc3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3o2)c1)c1cccs1.
What is the InChIKey of N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is JVCUTRVDFRIGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F7N2O2S/c22-19(20(23,24)25,21(26,27)28)12-6-7-14-15(10-12)32-18(30-14)11-3-1-4-13(9-11)29-17(31)16-5-2-8-33-16/h1-10H,(H,29,31).
What are the key properties of N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide?
N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 488.38 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 170794748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).