(3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

C14H17BrFNO2 — CID 116636147

IUPAC(3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1cc(F)cc(Br)c1)N1CCCCCC1CO
InChIInChI=1S/C14H17BrFNO2/c15-11-6-10(7-12(16)8-11)14(19)17-5-3-1-2-4-13(17)9-18/h6-8,13,18H,1-5,9H2
InChIKeyAKDRTYHHBJXEJF-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.97
Rot. Bonds2

About (3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

(3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116636147) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116636147
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name(3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1cc(F)cc(Br)c1)N1CCCCCC1CO
InChIInChI=1S/C14H17BrFNO2/c15-11-6-10(7-12(16)8-11)14(19)17-5-3-1-2-4-13(17)9-18/h6-8,13,18H,1-5,9H2
InChIKeyAKDRTYHHBJXEJF-UHFFFAOYSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-dibromophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103909408
(3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80678250
(3-bromo-5-fluorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 129380585
[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
CID 114022996
[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022943
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
(2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137360
(2-bromo-5-fluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421295
(5-fluoro-3-pyridinyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103860842
(3-bromo-5-fluorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 63390803
(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
(3-bromo-5-chlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 107951572

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116636147) is (3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is O=C(c1cc(F)cc(Br)c1)N1CCCCCC1CO.
What is the InChIKey of (3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is AKDRTYHHBJXEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-11-6-10(7-12(16)8-11)14(19)17-5-3-1-2-4-13(17)9-18/h6-8,13,18H,1-5,9H2.
What are the key properties of (3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
(3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 330.20 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116636147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).