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

C14H16BrFN2O3 — CID 116639333

IUPAC[2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1F)N1CCCCCC1CBr
InChIInChI=1S/C14H16BrFN2O3/c15-9-11-4-2-1-3-7-17(11)14(19)12-6-5-10(18(20)21)8-13(12)16/h5-6,8,11H,1-4,7,9H2
InChIKeyDGZQKMOLACISKN-UHFFFAOYSA-N
MW359.20 g/mol
LogP3.51
Rot. Bonds3

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

[2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone (PubChem CID 116639333) has the molecular formula C14H16BrFN2O3 and a molecular weight of 359.20 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone
PubChem CID116639333
Molecular FormulaC14H16BrFN2O3
Molecular Weight359.20 g/mol
Exact Mass358.03
IUPAC Name[2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1F)N1CCCCCC1CBr
InChIInChI=1S/C14H16BrFN2O3/c15-9-11-4-2-1-3-7-17(11)14(19)12-6-5-10(18(20)21)8-13(12)16/h5-6,8,11H,1-4,7,9H2
InChIKeyDGZQKMOLACISKN-UHFFFAOYSA-N
XLogP3.51
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81483960
[2-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784759
(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399
[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 80658555
1-[1-(4-bromo-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79541551
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-4-nitrophenyl)methanone
CID 102679493
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride
CID 119632797
1-[1-(4-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549165

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone (CID 116639333) is [2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1F)N1CCCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone?
The InChIKey is DGZQKMOLACISKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O3/c15-9-11-4-2-1-3-7-17(11)14(19)12-6-5-10(18(20)21)8-13(12)16/h5-6,8,11H,1-4,7,9H2.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone?
[2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone has a molecular weight of 359.20 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone is sourced from PubChem (CID 116639333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).