4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one

C11H18F3NO2 — CID 107406458

IUPAC4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
SMILESCC1(O)CCCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-10(17)4-2-7-15(8-6-10)9(16)3-5-11(12,13)14/h17H,2-8H2,1H3
InChIKeyOHEKMSKOUNFXFX-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.09
Rot. Bonds2

About 4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one

4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one (PubChem CID 107406458) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
PubChem CID107406458
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
SMILESCC1(O)CCCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-10(17)4-2-7-15(8-6-10)9(16)3-5-11(12,13)14/h17H,2-8H2,1H3
InChIKeyOHEKMSKOUNFXFX-UHFFFAOYSA-N
XLogP2.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one (CID 107406458) is 4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one is CC1(O)CCCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one?
The InChIKey is OHEKMSKOUNFXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-10(17)4-2-7-15(8-6-10)9(16)3-5-11(12,13)14/h17H,2-8H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one?
4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one has a molecular weight of 253.26 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one is sourced from PubChem (CID 107406458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).