3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid

C14H19BrFNO2 — CID 117042482

IUPAC3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCN(CCc1cc(Br)ccc1F)C(C)(C)CC(=O)O
InChIInChI=1S/C14H19BrFNO2/c1-14(2,9-13(18)19)17(3)7-6-10-8-11(15)4-5-12(10)16/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyVLXLJVUTGFWYED-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.32
Rot. Bonds6

About 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid

3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid (PubChem CID 117042482) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid
PubChem CID117042482
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Name3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCN(CCc1cc(Br)ccc1F)C(C)(C)CC(=O)O
InChIInChI=1S/C14H19BrFNO2/c1-14(2,9-13(18)19)17(3)7-6-10-8-11(15)4-5-12(10)16/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyVLXLJVUTGFWYED-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
CID 115135034
2-N-[2-(5-bromo-2-fluorophenyl)ethyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115133025
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
2-(5-bromo-2-fluorophenyl)ethyl-methylcarbamic acid
CID 115171319
3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042440
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylacetamide
CID 115191354
3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042488
3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042497
N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide
CID 115175246
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol
CID 115135545
2-(5-bromo-2-fluorophenyl)-N-ethyl-N-methylethanamine
CID 115259643
3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042443

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid (CID 117042482) is 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid is CN(CCc1cc(Br)ccc1F)C(C)(C)CC(=O)O.
What is the InChIKey of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid?
The InChIKey is VLXLJVUTGFWYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-14(2,9-13(18)19)17(3)7-6-10-8-11(15)4-5-12(10)16/h4-5,8H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid?
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid has a molecular weight of 332.21 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 117042482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).