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

C19H21BrFNO3 — CID 66527653

IUPAC2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1cc(Br)ccc1OCc1ccccc1F)C(=O)O
InChIInChI=1S/C19H21BrFNO3/c1-12(2)18(19(23)24)22-10-14-9-15(20)7-8-17(14)25-11-13-5-3-4-6-16(13)21/h3-9,12,18,22H,10-11H2,1-2H3,(H,23,24)
InChIKeyQIWWFYNRQCUSPD-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.37
Rot. Bonds8

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

2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid (PubChem CID 66527653) has the molecular formula C19H21BrFNO3 and a molecular weight of 410.28 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
PubChem CID66527653
Molecular FormulaC19H21BrFNO3
Molecular Weight410.28 g/mol
Exact Mass409.07
IUPAC Name2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1cc(Br)ccc1OCc1ccccc1F)C(=O)O
InChIInChI=1S/C19H21BrFNO3/c1-12(2)18(19(23)24)22-10-14-9-15(20)7-8-17(14)25-11-13-5-3-4-6-16(13)21/h3-9,12,18,22H,10-11H2,1-2H3,(H,23,24)
InChIKeyQIWWFYNRQCUSPD-UHFFFAOYSA-N
XLogP4.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527664
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291425
(1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 40761545
(2R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40727200
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
(2S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987604
2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66527672
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 99124267
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210488
2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528187
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718565

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid (CID 66527653) is 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid is CC(C)C(NCc1cc(Br)ccc1OCc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is QIWWFYNRQCUSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFNO3/c1-12(2)18(19(23)24)22-10-14-9-15(20)7-8-17(14)25-11-13-5-3-4-6-16(13)21/h3-9,12,18,22H,10-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 410.28 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66527653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).