2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid

C14H16Cl2FNO3 — CID 60993059

IUPAC2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
SMILESCC(NCC1CCCO1)(C(=O)O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2FNO3/c1-14(13(19)20,18-7-8-3-2-4-21-8)9-5-12(17)11(16)6-10(9)15/h5-6,8,18H,2-4,7H2,1H3,(H,19,20)
InChIKeyOWIPCCSSVODTRO-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.20
Rot. Bonds5

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

2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid (PubChem CID 60993059) has the molecular formula C14H16Cl2FNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
PubChem CID60993059
Molecular FormulaC14H16Cl2FNO3
Molecular Weight336.19 g/mol
Exact Mass335.05
IUPAC Name2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
SMILESCC(NCC1CCCO1)(C(=O)O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2FNO3/c1-14(13(19)20,18-7-8-3-2-4-21-8)9-5-12(17)11(16)6-10(9)15/h5-6,8,18H,2-4,7H2,1H3,(H,19,20)
InChIKeyOWIPCCSSVODTRO-UHFFFAOYSA-N
XLogP3.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
CID 82966847
methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
CID 61001613
ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993340
3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63187467
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
methyl 2-(3-hydroxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993337
1-(4-chloro-3-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47223543
2-cyclohexyl-2-(oxolan-2-ylmethylamino)propanoic acid
CID 63323875
methyl 2-(2-methoxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60994624
methyl 2-(3-chloro-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 81145280
5-chloro-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110759337
2-(oxolan-2-ylmethylcarbamoylamino)-2-phenylpropanoic acid
CID 16786304

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid?
The IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid (CID 60993059) is 2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid?
The canonical SMILES for 2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid is CC(NCC1CCCO1)(C(=O)O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid?
The InChIKey is OWIPCCSSVODTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2FNO3/c1-14(13(19)20,18-7-8-3-2-4-21-8)9-5-12(17)11(16)6-10(9)15/h5-6,8,18H,2-4,7H2,1H3,(H,19,20).
What are the key properties of 2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid?
2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid has a molecular weight of 336.19 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 60993059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).