2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid

C13H16Cl2FNO2 — CID 60928881

IUPAC2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid
SMILESCCN(CC)C(C)(C(=O)O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO2/c1-4-17(5-2)13(3,12(18)19)8-6-11(16)10(15)7-9(8)14/h6-7H,4-5H2,1-3H3,(H,18,19)
InChIKeyCXIRNJQDGGGOMY-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.77
Rot. Bonds5

About 2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid

2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid (PubChem CID 60928881) has the molecular formula C13H16Cl2FNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid.

Molecular Properties

Compound Name2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid
PubChem CID60928881
Molecular FormulaC13H16Cl2FNO2
Molecular Weight308.18 g/mol
Exact Mass307.05
IUPAC Name2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid
SMILESCCN(CC)C(C)(C(=O)O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO2/c1-4-17(5-2)13(3,12(18)19)8-6-11(16)10(15)7-9(8)14/h6-7H,4-5H2,1-3H3,(H,18,19)
InChIKeyCXIRNJQDGGGOMY-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.77
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-(2,4-Dichlorophenyl)-2-(morpholin-4-yl)acetic acid hydrochloride
CID 54595831
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
2-(4-Chlorophenyl)-2-(piperidin-1-YL)acetic acid
CID 16243941
2-(2-Chlorophenyl)-2-(piperidin-1-YL)acetic acid
CID 16243943
4-Chloro-alpha-[methyl(trifluoroacetyl)amino]-benzeneacetic acid
CID 10990101
2-(4-Chlorophenyl)-2-[methyl(trifluoromethyl)amino]acetic acid
CID 19958023
2-(4-Chloro-3-fluorophenyl)-2-(methylamino)acetic acid
CID 61650710
2-(2-Chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetic acid
CID 140373175

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid?
The IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid (CID 60928881) is 2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid.
What is the SMILES notation for 2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid?
The canonical SMILES for 2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid is CCN(CC)C(C)(C(=O)O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid?
The InChIKey is CXIRNJQDGGGOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO2/c1-4-17(5-2)13(3,12(18)19)8-6-11(16)10(15)7-9(8)14/h6-7H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid?
2-(2,4-dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid has a molecular weight of 308.18 g/mol, XLogP of 3.77, 5 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-(diethylamino)propanoic acid is sourced from PubChem (CID 60928881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).