2-[2-bromo-4-(fluoromethyl)anilino]acetic acid

C9H9BrFNO2 — CID 115048927

IUPAC2-[2-bromo-4-(fluoromethyl)anilino]acetic acid
SMILESO=C(O)CNc1ccc(CF)cc1Br
InChIInChI=1S/C9H9BrFNO2/c10-7-3-6(4-11)1-2-8(7)12-5-9(13)14/h1-3,12H,4-5H2,(H,13,14)
InChIKeyWBOKEBJRSQNGIB-UHFFFAOYSA-N
MW262.08 g/mol
LogP2.42
Rot. Bonds4

About 2-[2-bromo-4-(fluoromethyl)anilino]acetic acid

2-[2-bromo-4-(fluoromethyl)anilino]acetic acid (PubChem CID 115048927) has the molecular formula C9H9BrFNO2 and a molecular weight of 262.08 g/mol. Its IUPAC name is 2-[2-bromo-4-(fluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-(fluoromethyl)anilino]acetic acid
PubChem CID115048927
Molecular FormulaC9H9BrFNO2
Molecular Weight262.08 g/mol
Exact Mass260.98
IUPAC Name2-[2-bromo-4-(fluoromethyl)anilino]acetic acid
SMILESO=C(O)CNc1ccc(CF)cc1Br
InChIInChI=1S/C9H9BrFNO2/c10-7-3-6(4-11)1-2-8(7)12-5-9(13)14/h1-3,12H,4-5H2,(H,13,14)
InChIKeyWBOKEBJRSQNGIB-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.08
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(fluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[2-bromo-4-(fluoromethyl)anilino]acetic acid (CID 115048927) is 2-[2-bromo-4-(fluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-(fluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[2-bromo-4-(fluoromethyl)anilino]acetic acid is O=C(O)CNc1ccc(CF)cc1Br.
What is the InChIKey of 2-[2-bromo-4-(fluoromethyl)anilino]acetic acid?
The InChIKey is WBOKEBJRSQNGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2/c10-7-3-6(4-11)1-2-8(7)12-5-9(13)14/h1-3,12H,4-5H2,(H,13,14).
What are the key properties of 2-[2-bromo-4-(fluoromethyl)anilino]acetic acid?
2-[2-bromo-4-(fluoromethyl)anilino]acetic acid has a molecular weight of 262.08 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(fluoromethyl)anilino]acetic acid is sourced from PubChem (CID 115048927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).