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

C13H14Cl2FNO2 — CID 60928773

IUPAC2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCC(C(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C13H14Cl2FNO2/c1-13(12(18)19,17-4-2-3-5-17)8-6-11(16)10(15)7-9(8)14/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyYDWTVSKRIRCHPH-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.53
Rot. Bonds3

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

2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid (PubChem CID 60928773) has the molecular formula C13H14Cl2FNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
PubChem CID60928773
Molecular FormulaC13H14Cl2FNO2
Molecular Weight306.16 g/mol
Exact Mass305.04
IUPAC Name2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCC(C(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C13H14Cl2FNO2/c1-13(12(18)19,17-4-2-3-5-17)8-6-11(16)10(15)7-9(8)14/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyYDWTVSKRIRCHPH-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.53
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

2-(4-Chlorophenyl)-2-(dimethylamino)acetic acid
CID 242172
2-(2-Chlorophenyl)-2-(dimethylamino)acetic acid
CID 24258980
(4-Chloro-3-fluorophenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 72838826
2-(2-chloro-6-fluorophenyl)-2-(N-methylacetamido)acetic acid
CID 55232396
2-(2-Chloro-6-fluorophenyl)-2-(piperidin-1-yl)acetic acid hydrochloride
CID 75480633
alpha-(4-Chlorophenyl)-d-proline
CID 141351291
2-(4-Chlorophenyl)-2-[methyl(trifluoromethyl)amino]acetic acid
CID 19958023
2-[4-[[2-(2,4-Dichlorophenyl)ethyl-methylamino]methyl]-2-fluorophenyl]acetic acid
CID 167275749
2-(2-Chloro-6-fluorophenyl)-2-(dimethylamino)acetic acid
CID 24258987
2-(2-Chloro-6-fluorophenyl)-2-(diethylamino)acetic acid
CID 24259014
2-(2-Chloro-6-fluorophenyl)-2-pyrrolidin-1-ylacetic acid
CID 24259041
2-(2-Chloro-6-fluorophenyl)-2-piperidin-1-ylacetic acid
CID 24259063

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid (CID 60928773) is 2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid is CC(C(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCCC1.
What is the InChIKey of 2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid?
The InChIKey is YDWTVSKRIRCHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FNO2/c1-13(12(18)19,17-4-2-3-5-17)8-6-11(16)10(15)7-9(8)14/h6-7H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid?
2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid has a molecular weight of 306.16 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 60928773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).