1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one

C11H19F3N2O — CID 43753224

IUPAC1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one
SMILESNCCC(N1CCCCCCC1=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c12-11(13,14)9(6-7-15)16-8-4-2-1-3-5-10(16)17/h9H,1-8,15H2
InChIKeyLKVVEJXLBJUYDV-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.06
Rot. Bonds3

About 1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one

1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one (PubChem CID 43753224) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one.

Molecular Properties

Compound Name1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one
PubChem CID43753224
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one
SMILESNCCC(N1CCCCCCC1=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c12-11(13,14)9(6-7-15)16-8-4-2-1-3-5-10(16)17/h9H,1-8,15H2
InChIKeyLKVVEJXLBJUYDV-UHFFFAOYSA-N
XLogP2.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one?
The IUPAC name of 1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one (CID 43753224) is 1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one.
What is the SMILES notation for 1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one?
The canonical SMILES for 1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one is NCCC(N1CCCCCCC1=O)C(F)(F)F.
What is the InChIKey of 1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one?
The InChIKey is LKVVEJXLBJUYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c12-11(13,14)9(6-7-15)16-8-4-2-1-3-5-10(16)17/h9H,1-8,15H2.
What are the key properties of 1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one?
1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one has a molecular weight of 252.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,1,1-trifluorobutan-2-yl)azocan-2-one is sourced from PubChem (CID 43753224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).