5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one

C12H19BrF3NO2 — CID 112737674

IUPAC5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one
SMILESO=C(CCCCBr)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C12H19BrF3NO2/c13-7-2-1-4-10(18)17-8-3-5-11(19,6-9-17)12(14,15)16/h19H,1-9H2
InChIKeyPSQVXGIMCAJVDY-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.86
Rot. Bonds4

About 5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one

5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one (PubChem CID 112737674) has the molecular formula C12H19BrF3NO2 and a molecular weight of 346.19 g/mol. Its IUPAC name is 5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one
PubChem CID112737674
Molecular FormulaC12H19BrF3NO2
Molecular Weight346.19 g/mol
Exact Mass345.06
IUPAC Name5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one
SMILESO=C(CCCCBr)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C12H19BrF3NO2/c13-7-2-1-4-10(18)17-8-3-5-11(19,6-9-17)12(14,15)16/h19H,1-9H2
InChIKeyPSQVXGIMCAJVDY-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one?
The IUPAC name of 5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one (CID 112737674) is 5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one.
What is the SMILES notation for 5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one?
The canonical SMILES for 5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one is O=C(CCCCBr)N1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one?
The InChIKey is PSQVXGIMCAJVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3NO2/c13-7-2-1-4-10(18)17-8-3-5-11(19,6-9-17)12(14,15)16/h19H,1-9H2.
What are the key properties of 5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one?
5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one has a molecular weight of 346.19 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one is sourced from PubChem (CID 112737674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).