1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one

C11H18F3NO3 — CID 112737843

IUPAC1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one
SMILESCOC(C)C(=O)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c1-8(18-2)9(16)15-6-3-4-10(17,5-7-15)11(12,13)14/h8,17H,3-7H2,1-2H3
InChIKeyOABOITXWBJVPDM-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.33
Rot. Bonds2

About 1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one

1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one (PubChem CID 112737843) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one
PubChem CID112737843
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one
SMILESCOC(C)C(=O)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c1-8(18-2)9(16)15-6-3-4-10(17,5-7-15)11(12,13)14/h8,17H,3-7H2,1-2H3
InChIKeyOABOITXWBJVPDM-UHFFFAOYSA-N
XLogP1.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 86863786
(2R)-1-[(4R)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 99628464
(2R)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 99628465
(2S)-1-[(4R)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 99628467
(2S)-1-[(4S)-4-methylazepan-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 99628468
1-(4-Hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 107406568
1-(4-Hydroxy-4-methylazepan-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 107406708
3-(2,2-Difluoroethoxy)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
CID 107406725
[4-Hydroxy-4-(trifluoromethyl)azepan-1-yl]-(4-methoxyoxan-4-yl)methanone
CID 132304466
2-Hydroxy-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methylpropan-1-one
CID 137847655
[4-Hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1-methoxycyclohexyl)methanone
CID 137857940
2-(Cyclopropylmethoxy)-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanone
CID 137862945

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one?
The IUPAC name of 1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one (CID 112737843) is 1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one.
What is the SMILES notation for 1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one?
The canonical SMILES for 1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one is COC(C)C(=O)N1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one?
The InChIKey is OABOITXWBJVPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-8(18-2)9(16)15-6-3-4-10(17,5-7-15)11(12,13)14/h8,17H,3-7H2,1-2H3.
What are the key properties of 1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one?
1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one has a molecular weight of 269.26 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-methoxypropan-1-one is sourced from PubChem (CID 112737843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).