2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid

C12H15BrFNO2 — CID 60838444

IUPAC2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO2/c1-8(2)15(7-12(16)17)6-9-3-4-10(14)5-11(9)13/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyUACQJTQRZPFNSI-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.88
Rot. Bonds5

About 2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid

2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid (PubChem CID 60838444) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
PubChem CID60838444
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO2/c1-8(2)15(7-12(16)17)6-9-3-4-10(14)5-11(9)13/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyUACQJTQRZPFNSI-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine
CID 63387791
2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425936
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 55122575
2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60839972
2-[2-acetamidoethyl-[(2-bromo-4-fluorophenyl)methyl]amino]propanoic acid
CID 122039140
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 66115474
3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid
CID 54925812
2-[(3-bromofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 106889510
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 66138492
2-[(3-bromo-4-chlorophenyl)methyl-propan-2-ylamino]acetic acid
CID 83240855
3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61196495

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid (CID 60838444) is 2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)Cc1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is UACQJTQRZPFNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-8(2)15(7-12(16)17)6-9-3-4-10(14)5-11(9)13/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 304.16 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60838444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).