2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid

C12H15ClFNO2 — CID 43754391

IUPAC2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-7(2)15-12(3,11(16)17)8-4-5-10(14)9(13)6-8/h4-7,15H,1-3H3,(H,16,17)
InChIKeyYIGVLWCTDRMYBG-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.78
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid

2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid (PubChem CID 43754391) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
PubChem CID43754391
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-7(2)15-12(3,11(16)17)8-4-5-10(14)9(13)6-8/h4-7,15H,1-3H3,(H,16,17)
InChIKeyYIGVLWCTDRMYBG-UHFFFAOYSA-N
XLogP2.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 60928878
2-anilino-2-(3-chloro-4-fluorophenyl)propanoic acid
CID 60991913
2-(4-hydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 43754261
2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid
CID 61340503
2-(3-chloro-4-fluorophenyl)-2,2-difluoroacetic acid
CID 39058327
methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate
CID 54919578
methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate
CID 55071407
2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 82966689
methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate
CID 60990687
2-(2,4-dichlorophenyl)-2-(propan-2-ylamino)propanamide
CID 54918479
2-chloro-1-fluoro-4-(2-fluoropropan-2-yl)benzene
CID 84662941
2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid
CID 61024539

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid (CID 43754391) is 2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid is CC(C)NC(C)(C(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is YIGVLWCTDRMYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-7(2)15-12(3,11(16)17)8-4-5-10(14)9(13)6-8/h4-7,15H,1-3H3,(H,16,17).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid?
2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 43754391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).