4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid

C13H17BrFNO2 — CID 116953568

IUPAC4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
SMILESCNC(c1cc(Br)ccc1F)C(C)(C)CC(=O)O
InChIInChI=1S/C13H17BrFNO2/c1-13(2,7-11(17)18)12(16-3)9-6-8(14)4-5-10(9)15/h4-6,12,16H,7H2,1-3H3,(H,17,18)
InChIKeyLNZCGSHNGHMHEI-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.35
Rot. Bonds5

About 4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid

4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid (PubChem CID 116953568) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
PubChem CID116953568
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
SMILESCNC(c1cc(Br)ccc1F)C(C)(C)CC(=O)O
InChIInChI=1S/C13H17BrFNO2/c1-13(2,7-11(17)18)12(16-3)9-6-8(14)4-5-10(9)15/h4-6,12,16H,7H2,1-3H3,(H,17,18)
InChIKeyLNZCGSHNGHMHEI-UHFFFAOYSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
CID 116953572
1-(5-bromo-2-fluorophenyl)-1-N,2-N,2-N,2-tetramethylpropane-1,2-diamine
CID 79743384
2-[1-(5-bromo-2-fluorophenyl)ethylamino]acetic acid
CID 82964590
2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959731
4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
CID 116953536
1-(5-bromo-2-fluorophenyl)-N,2-dimethyl-2-pyrrolidin-1-ylpropan-1-amine
CID 79739404
1-(5-bromo-2-fluorophenyl)-N,2-dimethyl-2-pyrrolidin-1-ylbutan-1-amine
CID 79739109
4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938329
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine
CID 116949009
2-(5-bromo-2-fluorophenyl)-2-fluoroacetic acid
CID 79743413
tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
CID 66631756

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid (CID 116953568) is 4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid is CNC(c1cc(Br)ccc1F)C(C)(C)CC(=O)O.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid?
The InChIKey is LNZCGSHNGHMHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-13(2,7-11(17)18)12(16-3)9-6-8(14)4-5-10(9)15/h4-6,12,16H,7H2,1-3H3,(H,17,18).
What are the key properties of 4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid?
4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid has a molecular weight of 318.19 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid is sourced from PubChem (CID 116953568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).