2-amino-4-bromo-3-fluorobenzoic acid;ethane

C11H17BrFNO2 — CID 170732130

IUPAC2-amino-4-bromo-3-fluorobenzoic acid;ethane
SMILESCC.CC.Nc1c(C(=O)O)ccc(Br)c1F
InChIInChI=1S/C7H5BrFNO2.2C2H6/c8-4-2-1-3(7(11)12)6(10)5(4)9;2*1-2/h1-2H,10H2,(H,11,12);2*1-2H3
InChIKeyYVDLGOZUEXIAAA-UHFFFAOYSA-N
MW294.16 g/mol
LogP3.92
Rot. Bonds1

About 2-amino-4-bromo-3-fluorobenzoic acid;ethane

2-amino-4-bromo-3-fluorobenzoic acid;ethane (PubChem CID 170732130) has the molecular formula C11H17BrFNO2 and a molecular weight of 294.16 g/mol. Its IUPAC name is 2-amino-4-bromo-3-fluorobenzoic acid;ethane.

Molecular Properties

Compound Name2-amino-4-bromo-3-fluorobenzoic acid;ethane
PubChem CID170732130
Molecular FormulaC11H17BrFNO2
Molecular Weight294.16 g/mol
Exact Mass293.04
IUPAC Name2-amino-4-bromo-3-fluorobenzoic acid;ethane
SMILESCC.CC.Nc1c(C(=O)O)ccc(Br)c1F
InChIInChI=1S/C7H5BrFNO2.2C2H6/c8-4-2-1-3(7(11)12)6(10)5(4)9;2*1-2/h1-2H,10H2,(H,11,12);2*1-2H3
InChIKeyYVDLGOZUEXIAAA-UHFFFAOYSA-N
XLogP3.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate
CID 175637728
4-bromo-2-(bromomethyl)-3-fluorobenzoic acid
CID 99769919
2-amino-4-chloro-3-fluorobenzoic acid
CID 28974171
4-bromo-3-fluoro-2-methylsulfonylbenzoic acid
CID 54189762
2-amino-4,6-dibromo-3-fluorobenzoic acid
CID 169315421
4-bromo-2-butoxy-3-fluorobenzoic acid
CID 177115483
2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid
CID 114024727
3-amino-2-fluoro-4-hydroxybenzoic acid
CID 84653967
2-amino-4-fluorobenzene-1,3-dicarboxylic acid
CID 121254589
3-bromo-2-fluoro-6-phenylaniline;ethane
CID 156801929
4-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 19358335

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-3-fluorobenzoic acid;ethane?
The IUPAC name of 2-amino-4-bromo-3-fluorobenzoic acid;ethane (CID 170732130) is 2-amino-4-bromo-3-fluorobenzoic acid;ethane.
What is the SMILES notation for 2-amino-4-bromo-3-fluorobenzoic acid;ethane?
The canonical SMILES for 2-amino-4-bromo-3-fluorobenzoic acid;ethane is CC.CC.Nc1c(C(=O)O)ccc(Br)c1F.
What is the InChIKey of 2-amino-4-bromo-3-fluorobenzoic acid;ethane?
The InChIKey is YVDLGOZUEXIAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO2.2C2H6/c8-4-2-1-3(7(11)12)6(10)5(4)9;2*1-2/h1-2H,10H2,(H,11,12);2*1-2H3.
What are the key properties of 2-amino-4-bromo-3-fluorobenzoic acid;ethane?
2-amino-4-bromo-3-fluorobenzoic acid;ethane has a molecular weight of 294.16 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-3-fluorobenzoic acid;ethane is sourced from PubChem (CID 170732130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).