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

C11H17BrF3NO2 — CID 112737673

IUPAC2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H17BrF3NO2/c1-2-8(12)9(17)16-6-3-4-10(18,5-7-16)11(13,14)15/h8,18H,2-7H2,1H3
InChIKeyLRPHJWYEGWVWFC-UHFFFAOYSA-N
MW332.16 g/mol
LogP2.47
Rot. Bonds2

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

2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one (PubChem CID 112737673) has the molecular formula C11H17BrF3NO2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one
PubChem CID112737673
Molecular FormulaC11H17BrF3NO2
Molecular Weight332.16 g/mol
Exact Mass331.04
IUPAC Name2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H17BrF3NO2/c1-2-8(12)9(17)16-6-3-4-10(18,5-7-16)11(13,14)15/h8,18H,2-7H2,1H3
InChIKeyLRPHJWYEGWVWFC-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404078
(2R)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 112737765
2-bromo-1-pyrrolidin-1-ylbutan-1-one
CID 25219711
N-ethyl-4-hydroxy-4-(trifluoromethyl)azepane-1-carboxamide
CID 112737624
2-amino-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pentan-1-one
CID 112737767
1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 118219117
2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one
CID 107216836
2-bromo-1-(3-hydroxypiperidin-1-yl)butan-1-one
CID 62854840
(2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 129497688
1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one
CID 62856622
1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,2-dimethylbutan-1-one
CID 113341327
1-(1-aminobutan-2-yl)-4-(trifluoromethyl)azepan-4-ol
CID 112737664

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one?
The IUPAC name of 2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one (CID 112737673) is 2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one.
What is the SMILES notation for 2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one?
The canonical SMILES for 2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one is CCC(Br)C(=O)N1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one?
The InChIKey is LRPHJWYEGWVWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF3NO2/c1-2-8(12)9(17)16-6-3-4-10(18,5-7-16)11(13,14)15/h8,18H,2-7H2,1H3.
What are the key properties of 2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one?
2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one has a molecular weight of 332.16 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one is sourced from PubChem (CID 112737673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).