N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide

C11H16F6N2O — CID 11515039

IUPACN-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide
SMILESCC(NC(=O)N1CCCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6N2O/c1-9(10(12,13)14,11(15,16)17)18-8(20)19-6-4-2-3-5-7-19/h2-7H2,1H3,(H,18,20)
InChIKeyXPKFSURQFLMWIN-UHFFFAOYSA-N
MW306.25 g/mol
LogP3.46
Rot. Bonds1

About N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide

N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide (PubChem CID 11515039) has the molecular formula C11H16F6N2O and a molecular weight of 306.25 g/mol. Its IUPAC name is N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide
PubChem CID11515039
Molecular FormulaC11H16F6N2O
Molecular Weight306.25 g/mol
Exact Mass306.12
IUPAC NameN-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide
SMILESCC(NC(=O)N1CCCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6N2O/c1-9(10(12,13)14,11(15,16)17)18-8(20)19-6-4-2-3-5-7-19/h2-7H2,1H3,(H,18,20)
InChIKeyXPKFSURQFLMWIN-UHFFFAOYSA-N
XLogP3.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide?
The IUPAC name of N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide (CID 11515039) is N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide.
What is the SMILES notation for N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide?
The canonical SMILES for N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide is CC(NC(=O)N1CCCCCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide?
The InChIKey is XPKFSURQFLMWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6N2O/c1-9(10(12,13)14,11(15,16)17)18-8(20)19-6-4-2-3-5-7-19/h2-7H2,1H3,(H,18,20).
What are the key properties of N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide?
N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide has a molecular weight of 306.25 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 11515039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).