2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid

C13H16BrFN2O2 — CID 54890387

IUPAC2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid
SMILESO=C(O)C(c1cc(Br)ccc1F)N1CCCNCC1
InChIInChI=1S/C13H16BrFN2O2/c14-9-2-3-11(15)10(8-9)12(13(18)19)17-6-1-4-16-5-7-17/h2-3,8,12,16H,1,4-7H2,(H,18,19)
InChIKeyIHZSKXQRFUBMDS-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.01
Rot. Bonds3

About 2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid

2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid (PubChem CID 54890387) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid
PubChem CID54890387
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid
SMILESO=C(O)C(c1cc(Br)ccc1F)N1CCCNCC1
InChIInChI=1S/C13H16BrFN2O2/c14-9-2-3-11(15)10(8-9)12(13(18)19)17-6-1-4-16-5-7-17/h2-3,8,12,16H,1,4-7H2,(H,18,19)
InChIKeyIHZSKXQRFUBMDS-UHFFFAOYSA-N
XLogP2.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid 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

2-(azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid
CID 54914947
2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
2-(4-bromophenyl)-2-piperazin-1-ylacetic acid
CID 11145832
1-[(1R)-1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171274394
2-(1,4-diazepan-1-yl)-2-phenylacetic acid
CID 54890245
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid
CID 55148515
2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid
CID 54914626
2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54890579
methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158233
1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302451
1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171163292

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid (CID 54890387) is 2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid is O=C(O)C(c1cc(Br)ccc1F)N1CCCNCC1.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid?
The InChIKey is IHZSKXQRFUBMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c14-9-2-3-11(15)10(8-9)12(13(18)19)17-6-1-4-16-5-7-17/h2-3,8,12,16H,1,4-7H2,(H,18,19).
What are the key properties of 2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid?
2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid has a molecular weight of 331.19 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 54890387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).