[2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone

C15H18BrF2NO2 — CID 116639325

IUPAC[2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCCCCC1CBr
InChIInChI=1S/C15H18BrF2NO2/c16-10-12-6-2-1-3-8-19(12)14(20)11-5-4-7-13(9-11)21-15(17)18/h4-5,7,9,12,15H,1-3,6,8,10H2
InChIKeyZKNSYHHUGOJEGF-UHFFFAOYSA-N
MW362.21 g/mol
LogP4.07
Rot. Bonds4

About [2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone

[2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone (PubChem CID 116639325) has the molecular formula C15H18BrF2NO2 and a molecular weight of 362.21 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone
PubChem CID116639325
Molecular FormulaC15H18BrF2NO2
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Name[2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCCCCC1CBr
InChIInChI=1S/C15H18BrF2NO2/c16-10-12-6-2-1-3-8-19(12)14(20)11-5-4-7-13(9-11)21-15(17)18/h4-5,7,9,12,15H,1-3,6,8,10H2
InChIKeyZKNSYHHUGOJEGF-UHFFFAOYSA-N
XLogP4.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 80658459
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 55241766
3-amino-N-[[1-[3-(difluoromethoxy)benzoyl]piperidin-2-yl]methyl]propanamide
CID 120578293
methyl 1-[3-(difluoromethoxy)benzoyl]piperidine-2-carboxylate
CID 134039327
[3-(difluoromethoxy)phenyl]-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methanone
CID 96574821
[3-(difluoromethoxy)phenyl]-[(2S)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methanone
CID 96574820
[2-(aminomethyl)azepan-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 116639899
[4-(difluoromethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 90649899
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 106839146

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone (CID 116639325) is [2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone is O=C(c1cccc(OC(F)F)c1)N1CCCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The InChIKey is ZKNSYHHUGOJEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO2/c16-10-12-6-2-1-3-8-19(12)14(20)11-5-4-7-13(9-11)21-15(17)18/h4-5,7,9,12,15H,1-3,6,8,10H2.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
[2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone has a molecular weight of 362.21 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 116639325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).