2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid

C16H15BrFNO2 — CID 82956987

IUPAC2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid
SMILESCC(c1cc(Br)ccc1F)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C16H15BrFNO2/c1-11(14-9-12(17)7-8-15(14)18)19(10-16(20)21)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyHTGXBUCCHYZFCZ-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.24
Rot. Bonds5

About 2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid

2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid (PubChem CID 82956987) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid
PubChem CID82956987
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid
SMILESCC(c1cc(Br)ccc1F)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C16H15BrFNO2/c1-11(14-9-12(17)7-8-15(14)18)19(10-16(20)21)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyHTGXBUCCHYZFCZ-UHFFFAOYSA-N
XLogP4.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(5-bromo-2-fluorophenyl)ethylamino]acetic acid
CID 82964590
2-[3-chloro-N-[1-(2-chlorophenyl)ethyl]anilino]acetic acid
CID 65057794
2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid
CID 107355380
2-[N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65059237
2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
2-[1-(2-fluorophenyl)ethyl-methylamino]acetic acid
CID 62979540
2-(5-bromo-2-fluorophenyl)pentan-3-one
CID 82973911
2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one
CID 82974010
2-[N-(dihydroxymethyl)anilino]acetic acid
CID 118193516
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
2-[1-(4-bromo-2-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 82973127
2-(5-bromo-2-fluorophenyl)-2-fluoroacetic acid
CID 79743413

Frequently Asked Questions

What is the IUPAC name of 2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid?
The IUPAC name of 2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid (CID 82956987) is 2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid is CC(c1cc(Br)ccc1F)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid?
The InChIKey is HTGXBUCCHYZFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-11(14-9-12(17)7-8-15(14)18)19(10-16(20)21)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid?
2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid has a molecular weight of 352.20 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid is sourced from PubChem (CID 82956987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).