3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid

C14H16Cl2FNO2 — CID 64528143

IUPAC3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
SMILESCC(CC(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C14H16Cl2FNO2/c1-14(8-13(19)20,18-4-2-3-5-18)9-6-12(17)11(16)7-10(9)15/h6-7H,2-5,8H2,1H3,(H,19,20)
InChIKeyJDDSGLZXWXSPES-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.92
Rot. Bonds4

About 3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid

3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid (PubChem CID 64528143) has the molecular formula C14H16Cl2FNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
PubChem CID64528143
Molecular FormulaC14H16Cl2FNO2
Molecular Weight320.19 g/mol
Exact Mass319.05
IUPAC Name3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
SMILESCC(CC(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C14H16Cl2FNO2/c1-14(8-13(19)20,18-4-2-3-5-18)9-6-12(17)11(16)7-10(9)15/h6-7H,2-5,8H2,1H3,(H,19,20)
InChIKeyJDDSGLZXWXSPES-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(azepan-1-yl)-3-(2,5-dichlorophenyl)butanoic acid
CID 64527529
3-(2,5-dichlorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64526651
3-(3-chloro-4-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64527170
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid
CID 64529090
3-(2,4-difluorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64527221
3-(2,6-difluorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64527211
2-(2,4-dichloro-5-fluorophenyl)-2-piperazin-1-ylpropanoic acid
CID 61002485
3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 64529122
3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64528718
ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate
CID 64540295
3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid
CID 65421428
3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid
CID 64527131

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid (CID 64528143) is 3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid is CC(CC(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCCC1.
What is the InChIKey of 3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid?
The InChIKey is JDDSGLZXWXSPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2FNO2/c1-14(8-13(19)20,18-4-2-3-5-18)9-6-12(17)11(16)7-10(9)15/h6-7H,2-5,8H2,1H3,(H,19,20).
What are the key properties of 3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid?
3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid has a molecular weight of 320.19 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 64528143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).