2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid

C12H15BrFNO2 — CID 82966689

IUPAC2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(C(=O)O)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-7(2)15-12(3,11(16)17)9-5-4-8(13)6-10(9)14/h4-7,15H,1-3H3,(H,16,17)
InChIKeyIHFAHJHRULKISV-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.89
Rot. Bonds4

About 2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid

2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid (PubChem CID 82966689) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
PubChem CID82966689
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(C(=O)O)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-7(2)15-12(3,11(16)17)9-5-4-8(13)6-10(9)14/h4-7,15H,1-3H3,(H,16,17)
InChIKeyIHFAHJHRULKISV-UHFFFAOYSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid
CID 82955551
2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 60928878
2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid
CID 82967414
2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
CID 82966847
2-(4-bromo-2-fluorophenyl)-1-(propan-2-ylamino)propan-2-ol
CID 82973890
2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 43754391
N-[2-(4-bromo-2-fluorophenyl)propan-2-yl]-2-chloroacetamide
CID 166431442
2-(4-bromo-2-fluorophenyl)-2-(4-fluoroanilino)propanamide
CID 82954183
4-(4-bromo-2-fluorophenyl)-4-hydroxypentanoic acid
CID 82972821
2-(5-bromo-2-fluorophenyl)-2-(4-fluoroanilino)propanoic acid
CID 82955167
methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 82972914
2-(5-bromo-2-fluorophenyl)-2-(2-fluoroanilino)propanoic acid
CID 82955939

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid (CID 82966689) is 2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid is CC(C)NC(C)(C(=O)O)c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is IHFAHJHRULKISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-7(2)15-12(3,11(16)17)9-5-4-8(13)6-10(9)14/h4-7,15H,1-3H3,(H,16,17).
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid?
2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 304.16 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 82966689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).