1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one

C9H14F3NO2 — CID 116604735

IUPAC1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one
SMILESNC1(C(=O)CCC(F)(F)F)CCOCC1
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)2-1-7(14)8(13)3-5-15-6-4-8/h1-6,13H2
InChIKeyNFQSSHYBUSEBJQ-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.41
Rot. Bonds3

About 1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one

1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 116604735) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one
PubChem CID116604735
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one
SMILESNC1(C(=O)CCC(F)(F)F)CCOCC1
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)2-1-7(14)8(13)3-5-15-6-4-8/h1-6,13H2
InChIKeyNFQSSHYBUSEBJQ-UHFFFAOYSA-N
XLogP1.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one (CID 116604735) is 1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one is NC1(C(=O)CCC(F)(F)F)CCOCC1.
What is the InChIKey of 1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is NFQSSHYBUSEBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c10-9(11,12)2-1-7(14)8(13)3-5-15-6-4-8/h1-6,13H2.
What are the key properties of 1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one?
1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 225.21 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminooxan-4-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 116604735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).