2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide

C13H14F5NO — CID 4575377

IUPAC2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)C
InChIInChI=1S/C13H14F5NO/c1-5(2)19(6(3)4)13(20)7-8(14)10(16)12(18)11(17)9(7)15/h5-6H,1-4H3
InChIKeyPJKBOTOGHLJRGU-UHFFFAOYSA-N
MW295.25 g/mol
LogP3.64
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide

2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 4575377) has the molecular formula C13H14F5NO and a molecular weight of 295.25 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide
PubChem CID4575377
Molecular FormulaC13H14F5NO
Molecular Weight295.25 g/mol
Exact Mass295.10
IUPAC Name2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)C
InChIInChI=1S/C13H14F5NO/c1-5(2)19(6(3)4)13(20)7-8(14)10(16)12(18)11(17)9(7)15/h5-6H,1-4H3
InChIKeyPJKBOTOGHLJRGU-UHFFFAOYSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide (CID 4575377) is 2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)C.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide?
The InChIKey is PJKBOTOGHLJRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5NO/c1-5(2)19(6(3)4)13(20)7-8(14)10(16)12(18)11(17)9(7)15/h5-6H,1-4H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide?
2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 295.25 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 4575377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).