2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid

C12H11BrFNO2 — CID 55211983

IUPAC2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(C)(C(=O)O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H11BrFNO2/c1-3-6-15-12(2,11(16)17)8-4-5-10(14)9(13)7-8/h1,4-5,7,15H,6H2,2H3,(H,16,17)
InChIKeyPPPVKUQDRLIGNT-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.11
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid

2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid (PubChem CID 55211983) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid
PubChem CID55211983
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Name2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(C)(C(=O)O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H11BrFNO2/c1-3-6-15-12(2,11(16)17)8-4-5-10(14)9(13)7-8/h1,4-5,7,15H,6H2,2H3,(H,16,17)
InChIKeyPPPVKUQDRLIGNT-UHFFFAOYSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62915549
4-(3-bromo-4-fluorophenyl)-4,4-difluoro-2,2-dimethylbutanoic acid
CID 79737032
2-(benzylamino)-2-(3-bromo-4-fluorophenyl)propanamide
CID 62913529
2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid
CID 61340482
2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid
CID 62355310
methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665
2-(3-bromo-4-fluorophenyl)-2,2-difluoro-N-methylethanamine
CID 105424473
2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid
CID 63705313
methyl 2-anilino-2-(3-bromo-4-fluorophenyl)propanoate
CID 62913154
2-amino-2-(3-bromo-4-fluorophenyl)propanamide
CID 62913339
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid
CID 114832162

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid (CID 55211983) is 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid is C#CCNC(C)(C(=O)O)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid?
The InChIKey is PPPVKUQDRLIGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-3-6-15-12(2,11(16)17)8-4-5-10(14)9(13)7-8/h1,4-5,7,15H,6H2,2H3,(H,16,17).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid?
2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid has a molecular weight of 300.13 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid is sourced from PubChem (CID 55211983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).