[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone

C14H17BrFNO — CID 116639648

IUPAC[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCCCCC1CBr
InChIInChI=1S/C14H17BrFNO/c15-10-13-4-2-1-3-9-17(13)14(18)11-5-7-12(16)8-6-11/h5-8,13H,1-4,9-10H2
InChIKeyRCJOEGZQEIVFDE-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.61
Rot. Bonds2

About [2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone

[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone (PubChem CID 116639648) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
PubChem CID116639648
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCCCCC1CBr
InChIInChI=1S/C14H17BrFNO/c15-10-13-4-2-1-3-9-17(13)14(18)11-5-7-12(16)8-6-11/h5-8,13H,1-4,9-10H2
InChIKeyRCJOEGZQEIVFDE-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 74554951
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
[2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 116639422
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone
CID 116639619
[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
CID 114022996
[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 80662907
[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 80658555
(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639514
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone (CID 116639648) is [2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is RCJOEGZQEIVFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c15-10-13-4-2-1-3-9-17(13)14(18)11-5-7-12(16)8-6-11/h5-8,13H,1-4,9-10H2.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone?
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 314.20 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 116639648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).