2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide

C13H17F4NO — CID 87633414

IUPAC2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)C(C)NC(=O)C1=C(F)C(F)C(C)(F)C=C1F
InChIInChI=1S/C13H17F4NO/c1-6(2)7(3)18-12(19)9-8(14)5-13(4,17)11(16)10(9)15/h5-7,11H,1-4H3,(H,18,19)
InChIKeyOJBZODRELQKKSO-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.30
Rot. Bonds3

About 2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide

2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 87633414) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is 2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID87633414
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)C(C)NC(=O)C1=C(F)C(F)C(C)(F)C=C1F
InChIInChI=1S/C13H17F4NO/c1-6(2)7(3)18-12(19)9-8(14)5-13(4,17)11(16)10(9)15/h5-7,11H,1-4H3,(H,18,19)
InChIKeyOJBZODRELQKKSO-UHFFFAOYSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide (CID 87633414) is 2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide is CC(C)C(C)NC(=O)C1=C(F)C(F)C(C)(F)C=C1F.
What is the InChIKey of 2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is OJBZODRELQKKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-6(2)7(3)18-12(19)9-8(14)5-13(4,17)11(16)10(9)15/h5-7,11H,1-4H3,(H,18,19).
What are the key properties of 2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide?
2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 279.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrafluoro-4-methyl-N-(3-methylbutan-2-yl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 87633414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).