2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid

C13H16Cl2FNO2 — CID 65057343

IUPAC2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO2/c1-7(2)17(6-13(18)19)8(3)9-4-12(16)11(15)5-10(9)14/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyMAYUSEIOYYSCMF-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.99
Rot. Bonds5

About 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid

2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid (PubChem CID 65057343) has the molecular formula C13H16Cl2FNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid
PubChem CID65057343
Molecular FormulaC13H16Cl2FNO2
Molecular Weight308.18 g/mol
Exact Mass307.05
IUPAC Name2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO2/c1-7(2)17(6-13(18)19)8(3)9-4-12(16)11(15)5-10(9)14/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyMAYUSEIOYYSCMF-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
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-(4-chloro-2,5-difluorophenyl)butanoic acid
CID 84797156
1-butan-2-yl-2,4-dichloro-5-fluorobenzene
CID 118487381
2-[propan-2-yl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65057052
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid
CID 60782893
4-[1-(2,4-dichlorophenyl)ethyl-propan-2-ylamino]butanoic acid
CID 65058438
2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65056740
2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65057333
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(diethylamino)acetamide
CID 112799664
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
methyl 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]acetate
CID 43228865
2-(2,4-dichloro-5-fluorophenyl)-N-propan-2-ylpropan-1-amine
CID 66438476
2-[1-(4-chlorophenyl)propan-2-yl-propan-2-ylamino]acetic acid
CID 114081567

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid (CID 65057343) is 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid?
The InChIKey is MAYUSEIOYYSCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO2/c1-7(2)17(6-13(18)19)8(3)9-4-12(16)11(15)5-10(9)14/h4-5,7-8H,6H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid?
2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid has a molecular weight of 308.18 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 65057343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).