3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid

C14H19BrFNO2 — CID 54925812

IUPAC3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)Cc1ccc(F)cc1Br
InChIInChI=1S/C14H19BrFNO2/c1-14(2,3)17(7-6-13(18)19)9-10-4-5-11(16)8-12(10)15/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyYTXARLBMNDNXRH-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.66
Rot. Bonds5

About 3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid

3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid (PubChem CID 54925812) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid
PubChem CID54925812
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Name3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)Cc1ccc(F)cc1Br
InChIInChI=1S/C14H19BrFNO2/c1-14(2,3)17(7-6-13(18)19)9-10-4-5-11(16)8-12(10)15/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyYTXARLBMNDNXRH-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 54925531
2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425936
3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43466684
4-(2-bromo-4-fluorophenyl)-3,3-dimethylbutanoic acid
CID 81004360
2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60838444
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047983
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 65063168
3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid
CID 60833669
3-(2-bromo-4-fluoroanilino)propanoic acid
CID 28939323
3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61196495
2-[2-acetamidoethyl-[(2-bromo-4-fluorophenyl)methyl]amino]propanoic acid
CID 122039140
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid (CID 54925812) is 3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid is CC(C)(C)N(CCC(=O)O)Cc1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid?
The InChIKey is YTXARLBMNDNXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-14(2,3)17(7-6-13(18)19)9-10-4-5-11(16)8-12(10)15/h4-5,8H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid?
3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid has a molecular weight of 332.21 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid is sourced from PubChem (CID 54925812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).