2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid

C14H18F2N2O2 — CID 60994245

IUPAC2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid
SMILESCC(C(=O)O)(c1cc(F)ccc1F)N1CCCNCC1
InChIInChI=1S/C14H18F2N2O2/c1-14(13(19)20,18-7-2-5-17-6-8-18)11-9-10(15)3-4-12(11)16/h3-4,9,17H,2,5-8H2,1H3,(H,19,20)
InChIKeyWXQJMXDMZHMBBA-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.56
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid

2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid (PubChem CID 60994245) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid
PubChem CID60994245
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid
SMILESCC(C(=O)O)(c1cc(F)ccc1F)N1CCCNCC1
InChIInChI=1S/C14H18F2N2O2/c1-14(13(19)20,18-7-2-5-17-6-8-18)11-9-10(15)3-4-12(11)16/h3-4,9,17H,2,5-8H2,1H3,(H,19,20)
InChIKeyWXQJMXDMZHMBBA-UHFFFAOYSA-N
XLogP1.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid
CID 60994521
2-(1,4-diazepan-1-yl)-2-(2-fluorophenyl)propanamide
CID 54891219
2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid
CID 61002485
2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 114832067
2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 22435906
2-(azepan-1-yl)-2-(2,4-dichlorophenyl)propanoic acid
CID 61058559
2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide
CID 60997169
1-[1-(2,5-difluorophenyl)-2-methylpropan-2-yl]piperazine
CID 82298840
N-(4-fluorophenyl)-N,2-dimethyl-2-piperazin-1-ylpropanamide
CID 80550035
ethyl 2-(2-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002272
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972
2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 61342532

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid (CID 60994245) is 2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid is CC(C(=O)O)(c1cc(F)ccc1F)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid?
The InChIKey is WXQJMXDMZHMBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-14(13(19)20,18-7-2-5-17-6-8-18)11-9-10(15)3-4-12(11)16/h3-4,9,17H,2,5-8H2,1H3,(H,19,20).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid?
2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid has a molecular weight of 284.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid is sourced from PubChem (CID 60994245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).