[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone

C14H17BrF2N2O — CID 80666256

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H17BrF2N2O/c15-2-5-18-3-1-4-19(7-6-18)14(20)11-8-12(16)10-13(17)9-11/h8-10H,1-7H2
InChIKeySVNFOJFNLMDPMR-UHFFFAOYSA-N
MW347.20 g/mol
LogP2.51
Rot. Bonds3

About [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone (PubChem CID 80666256) has the molecular formula C14H17BrF2N2O and a molecular weight of 347.20 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
PubChem CID80666256
Molecular FormulaC14H17BrF2N2O
Molecular Weight347.20 g/mol
Exact Mass346.05
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H17BrF2N2O/c15-2-5-18-3-1-4-19(7-6-18)14(20)11-8-12(16)10-13(17)9-11/h8-10H,1-7H2
InChIKeySVNFOJFNLMDPMR-UHFFFAOYSA-N
XLogP2.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 80665931
(3-bromo-5-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308549
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
azocan-1-yl-(3,5-difluorophenyl)methanone
CID 86976941
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 114561026
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 80666361
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
[4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 43251809
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80665317
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 80665805
(3,5-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23792504
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone (CID 80666256) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone is O=C(c1cc(F)cc(F)c1)N1CCCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone?
The InChIKey is SVNFOJFNLMDPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N2O/c15-2-5-18-3-1-4-19(7-6-18)14(20)11-8-12(16)10-13(17)9-11/h8-10H,1-7H2.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone has a molecular weight of 347.20 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 80666256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).