6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one

C9H16F2N2O — CID 91109495

IUPAC6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one
SMILESNCCCCCC(=O)N1CC(F)(F)C1
InChIInChI=1S/C9H16F2N2O/c10-9(11)6-13(7-9)8(14)4-2-1-3-5-12/h1-7,12H2
InChIKeyURWPPPVDUMMGRK-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.98
Rot. Bonds5

About 6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one

6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one (PubChem CID 91109495) has the molecular formula C9H16F2N2O and a molecular weight of 206.24 g/mol. Its IUPAC name is 6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one.

Molecular Properties

Compound Name6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one
PubChem CID91109495
Molecular FormulaC9H16F2N2O
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one
SMILESNCCCCCC(=O)N1CC(F)(F)C1
InChIInChI=1S/C9H16F2N2O/c10-9(11)6-13(7-9)8(14)4-2-1-3-5-12/h1-7,12H2
InChIKeyURWPPPVDUMMGRK-UHFFFAOYSA-N
XLogP0.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-amino-1-pyrrolidin-1-ylheptan-1-one
CID 24707646
4-amino-1-(3-ethyl-3-hydroxyazetidin-1-yl)butan-1-one
CID 107219689
7-amino-1-(3-hydroxyazetidin-1-yl)heptan-1-one
CID 107217559
2-[1-(7-aminoheptanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658134
2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658222
7-amino-1-(4,4-dimethylpiperidin-1-yl)heptan-1-one
CID 55157660
7-amino-1-(4-propan-2-ylpiperidin-1-yl)heptan-1-one;hydrochloride
CID 119806012
6-amino-1-(3-nitrosopyrrolidin-1-yl)hexan-1-one
CID 178062004
6-amino-1-[4-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43133252
1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710863
1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55165176
6-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)hexan-1-one
CID 4861310

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one?
The IUPAC name of 6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one (CID 91109495) is 6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one.
What is the SMILES notation for 6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one?
The canonical SMILES for 6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one is NCCCCCC(=O)N1CC(F)(F)C1.
What is the InChIKey of 6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one?
The InChIKey is URWPPPVDUMMGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O/c10-9(11)6-13(7-9)8(14)4-2-1-3-5-12/h1-7,12H2.
What are the key properties of 6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one?
6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one has a molecular weight of 206.24 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one is sourced from PubChem (CID 91109495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).