2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid

C11H13BrFNO2 — CID 64667971

IUPAC2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid
SMILESCCC(NCc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C11H13BrFNO2/c1-2-10(11(15)16)14-6-7-5-8(13)3-4-9(7)12/h3-5,10,14H,2,6H2,1H3,(H,15,16)
InChIKeyHUOQASJDWNNLCN-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.54
Rot. Bonds5

About 2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid

2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid (PubChem CID 64667971) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid
PubChem CID64667971
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid
SMILESCCC(NCc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C11H13BrFNO2/c1-2-10(11(15)16)14-6-7-5-8(13)3-4-9(7)12/h3-5,10,14H,2,6H2,1H3,(H,15,16)
InChIKeyHUOQASJDWNNLCN-UHFFFAOYSA-N
XLogP2.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide
CID 54902468
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871438
(2S)-2-[(2-bromo-5-fluorophenyl)methoxy]propanoic acid
CID 104875993
N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine
CID 115777571
2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid
CID 119223283
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloropropanamide
CID 61017025
N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine
CID 63452545
3-(2-bromo-5-fluorophenyl)-2-fluoropropanoic acid
CID 130820076
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63452803
4-[1-[(2-bromo-5-fluorophenyl)methylamino]ethyl]phenol
CID 54902136

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid (CID 64667971) is 2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid is CCC(NCc1cc(F)ccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid?
The InChIKey is HUOQASJDWNNLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-2-10(11(15)16)14-6-7-5-8(13)3-4-9(7)12/h3-5,10,14H,2,6H2,1H3,(H,15,16).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid?
2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid has a molecular weight of 290.13 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid is sourced from PubChem (CID 64667971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).