2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid

C12H14Cl2FNO2 — CID 60928878

IUPAC2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(C(=O)O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2FNO2/c1-6(2)16-12(3,11(17)18)7-4-10(15)9(14)5-8(7)13/h4-6,16H,1-3H3,(H,17,18)
InChIKeyUBYQNIOVPYBSEQ-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.43
Rot. Bonds4

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

2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid (PubChem CID 60928878) has the molecular formula C12H14Cl2FNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
PubChem CID60928878
Molecular FormulaC12H14Cl2FNO2
Molecular Weight294.15 g/mol
Exact Mass293.04
IUPAC Name2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(C(=O)O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2FNO2/c1-6(2)16-12(3,11(17)18)7-4-10(15)9(14)5-8(7)13/h4-6,16H,1-3H3,(H,17,18)
InChIKeyUBYQNIOVPYBSEQ-UHFFFAOYSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 43754391
2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 82966689
ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
CID 63523954
2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
CID 60993059
2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid
CID 63705338
2-(2,4-dichlorophenyl)-2-(propan-2-ylamino)propanamide
CID 54918479
2-(butan-2-ylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 61024255
methyl 2-(2,4-dichloro-5-fluorophenyl)-2-hydroxypropanoate
CID 62214465
2-(2,4-dichloro-5-fluorophenyl)-3-methylbutan-2-amine
CID 60929261
1,5-dichloro-2-(1,1-dichloroethyl)-4-fluorobenzene
CID 175360558
2-(2,4-dichloro-5-fluorophenyl)-4-methylpentan-2-ol
CID 60928779
methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
CID 61001613

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid (CID 60928878) is 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid is CC(C)NC(C)(C(=O)O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is UBYQNIOVPYBSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO2/c1-6(2)16-12(3,11(17)18)7-4-10(15)9(14)5-8(7)13/h4-6,16H,1-3H3,(H,17,18).
What are the key properties of 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid?
2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 294.15 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 60928878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).