2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid

C14H18F2N2O2 — CID 60994521

IUPAC2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid
SMILESCC(C(=O)O)(c1c(F)cccc1F)N1CCCNCC1
InChIInChI=1S/C14H18F2N2O2/c1-14(13(19)20,18-8-3-6-17-7-9-18)12-10(15)4-2-5-11(12)16/h2,4-5,17H,3,6-9H2,1H3,(H,19,20)
InChIKeyIFRPLVHAYNGBES-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.56
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid

2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid (PubChem CID 60994521) 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-(2,6-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid
PubChem CID60994521
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid
SMILESCC(C(=O)O)(c1c(F)cccc1F)N1CCCNCC1
InChIInChI=1S/C14H18F2N2O2/c1-14(13(19)20,18-8-3-6-17-7-9-18)12-10(15)4-2-5-11(12)16/h2,4-5,17H,3,6-9H2,1H3,(H,19,20)
InChIKeyIFRPLVHAYNGBES-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-(2,5-difluorophenyl)propanoic acid
CID 60994245
2-(1,4-diazepan-1-yl)-2-(2-fluorophenyl)propanamide
CID 54891219
2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 22435906
2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 114832067
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972
2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid
CID 61002485
1-(2-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-1-one
CID 116924095
3-(2,6-difluorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64527211
ethyl 2-(2-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002272
2-phenyl-2-piperidin-1-ylpropanoic acid
CID 43803809
methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate
CID 54890200
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one
CID 95482289

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid (CID 60994521) is 2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid is CC(C(=O)O)(c1c(F)cccc1F)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid?
The InChIKey is IFRPLVHAYNGBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-14(13(19)20,18-8-3-6-17-7-9-18)12-10(15)4-2-5-11(12)16/h2,4-5,17H,3,6-9H2,1H3,(H,19,20).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid?
2-(1,4-diazepan-1-yl)-2-(2,6-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-(2,6-difluorophenyl)propanoic acid is sourced from PubChem (CID 60994521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).