6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one

C13H22F3NO2 — CID 112737680

IUPAC6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one
SMILESCCC(=O)CCCN1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-2-11(18)5-3-8-17-9-4-6-12(19,7-10-17)13(14,15)16/h19H,2-10H2,1H3
InChIKeyKINYHLLZFFWPOW-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.53
Rot. Bonds5

About 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one

6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one (PubChem CID 112737680) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one.

Molecular Properties

Compound Name6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one
PubChem CID112737680
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one
SMILESCCC(=O)CCCN1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-2-11(18)5-3-8-17-9-4-6-12(19,7-10-17)13(14,15)16/h19H,2-10H2,1H3
InChIKeyKINYHLLZFFWPOW-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one?
The IUPAC name of 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one (CID 112737680) is 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one.
What is the SMILES notation for 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one?
The canonical SMILES for 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one is CCC(=O)CCCN1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one?
The InChIKey is KINYHLLZFFWPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-2-11(18)5-3-8-17-9-4-6-12(19,7-10-17)13(14,15)16/h19H,2-10H2,1H3.
What are the key properties of 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one?
6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one has a molecular weight of 281.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]hexan-3-one is sourced from PubChem (CID 112737680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).