2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide

C13H12F7NO — CID 102109187

IUPAC2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide
SMILESCCCC(C)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H12F7NO/c1-3-4-5(2)12(22)21-11-9(16)7(14)6(13(18,19)20)8(15)10(11)17/h5H,3-4H2,1-2H3,(H,21,22)
InChIKeyYNVQSVOQIMMUIQ-UHFFFAOYSA-N
MW331.23 g/mol
LogP4.64
Rot. Bonds4

About 2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide

2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide (PubChem CID 102109187) has the molecular formula C13H12F7NO and a molecular weight of 331.23 g/mol. Its IUPAC name is 2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

Compound Name2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide
PubChem CID102109187
Molecular FormulaC13H12F7NO
Molecular Weight331.23 g/mol
Exact Mass331.08
IUPAC Name2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide
SMILESCCCC(C)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H12F7NO/c1-3-4-5(2)12(22)21-11-9(16)7(14)6(13(18,19)20)8(15)10(11)17/h5H,3-4H2,1-2H3,(H,21,22)
InChIKeyYNVQSVOQIMMUIQ-UHFFFAOYSA-N
XLogP4.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide?
The IUPAC name of 2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide (CID 102109187) is 2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide.
What is the SMILES notation for 2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide?
The canonical SMILES for 2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide is CCCC(C)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide?
The InChIKey is YNVQSVOQIMMUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F7NO/c1-3-4-5(2)12(22)21-11-9(16)7(14)6(13(18,19)20)8(15)10(11)17/h5H,3-4H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide?
2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 331.23 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 102109187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).