3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide

C16H12F5NO — CID 57178695

IUPAC3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide
SMILESCC(CC(N)=O)(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H12F5NO/c1-16(7-9(22)23,8-5-3-2-4-6-8)10-11(17)13(19)15(21)14(20)12(10)18/h2-6H,7H2,1H3,(H2,22,23)
InChIKeyCAONXSXRHRVAHE-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.56
Rot. Bonds4

About 3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide

3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide (PubChem CID 57178695) has the molecular formula C16H12F5NO and a molecular weight of 329.27 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide
PubChem CID57178695
Molecular FormulaC16H12F5NO
Molecular Weight329.27 g/mol
Exact Mass329.08
IUPAC Name3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide
SMILESCC(CC(N)=O)(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H12F5NO/c1-16(7-9(22)23,8-5-3-2-4-6-8)10-11(17)13(19)15(21)14(20)12(10)18/h2-6H,7H2,1H3,(H2,22,23)
InChIKeyCAONXSXRHRVAHE-UHFFFAOYSA-N
XLogP3.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
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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Related Compounds

3,3-diphenylpentanediamide
CID 141227643
3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 117423816
3-hydroxy-3-phenylheptanamide
CID 11253019
3,5-dimethyl-3-phenylhex-5-en-2-one
CID 59318271
4,4-difluoro-2-methylidene-4-phenylbutanamide
CID 166772619
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butanoic acid
CID 90031724
3-(7-methoxy-1H-indazol-4-yl)-3-phenylbutanamide
CID 90931792
2,4-dimethyl-6-oxo-4-phenylhept-2-enamide
CID 174987018
3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide
CID 106098545
5-amino-3,3-dimethyl-5-phenylpentanamide
CID 62933322
1,1-diphenylethyl carbamate
CID 20976713

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide (CID 57178695) is 3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide is CC(CC(N)=O)(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide?
The InChIKey is CAONXSXRHRVAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5NO/c1-16(7-9(22)23,8-5-3-2-4-6-8)10-11(17)13(19)15(21)14(20)12(10)18/h2-6H,7H2,1H3,(H2,22,23).
What are the key properties of 3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide?
3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide has a molecular weight of 329.27 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenyl)-3-phenylbutanamide is sourced from PubChem (CID 57178695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).