2-(2-bromo-3-fluoroanilino)ethylcarbamic acid

C9H10BrFN2O2 — CID 166749205

IUPAC2-(2-bromo-3-fluoroanilino)ethylcarbamic acid
SMILESO=C(O)NCCNc1cccc(F)c1Br
InChIInChI=1S/C9H10BrFN2O2/c10-8-6(11)2-1-3-7(8)12-4-5-13-9(14)15/h1-3,12-13H,4-5H2,(H,14,15)
InChIKeyTYUPKSOWWAQLBS-UHFFFAOYSA-N
MW277.09 g/mol
LogP2.27
Rot. Bonds4

About 2-(2-bromo-3-fluoroanilino)ethylcarbamic acid

2-(2-bromo-3-fluoroanilino)ethylcarbamic acid (PubChem CID 166749205) has the molecular formula C9H10BrFN2O2 and a molecular weight of 277.09 g/mol. Its IUPAC name is 2-(2-bromo-3-fluoroanilino)ethylcarbamic acid.

Molecular Properties

Compound Name2-(2-bromo-3-fluoroanilino)ethylcarbamic acid
PubChem CID166749205
Molecular FormulaC9H10BrFN2O2
Molecular Weight277.09 g/mol
Exact Mass275.99
IUPAC Name2-(2-bromo-3-fluoroanilino)ethylcarbamic acid
SMILESO=C(O)NCCNc1cccc(F)c1Br
InChIInChI=1S/C9H10BrFN2O2/c10-8-6(11)2-1-3-7(8)12-4-5-13-9(14)15/h1-3,12-13H,4-5H2,(H,14,15)
InChIKeyTYUPKSOWWAQLBS-UHFFFAOYSA-N
XLogP2.27
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bromo-6-fluoroanilino)ethyl]acetamide
CID 107599336
3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83116888
2-bromo-3-fluoro-N-phenylaniline
CID 141346000
2-fluoro-6-(propylamino)benzoic acid
CID 79522268
2-fluoro-6-(3-sulfamoylpropylamino)benzoic acid
CID 79522120
3-(4-bromo-2-methylanilino)-N-(2,6-difluorophenyl)propanamide
CID 109042234
2-bromo-3-fluoro-N-(5-hydroxypentyl)benzamide
CID 107317884
4-(2,6-difluoroanilino)butanoic acid
CID 28974618
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
CID 55753853
3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide
CID 55972616
2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149290
4-methyl-N-[2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethyl]benzamide
CID 10016631

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-fluoroanilino)ethylcarbamic acid?
The IUPAC name of 2-(2-bromo-3-fluoroanilino)ethylcarbamic acid (CID 166749205) is 2-(2-bromo-3-fluoroanilino)ethylcarbamic acid.
What is the SMILES notation for 2-(2-bromo-3-fluoroanilino)ethylcarbamic acid?
The canonical SMILES for 2-(2-bromo-3-fluoroanilino)ethylcarbamic acid is O=C(O)NCCNc1cccc(F)c1Br.
What is the InChIKey of 2-(2-bromo-3-fluoroanilino)ethylcarbamic acid?
The InChIKey is TYUPKSOWWAQLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN2O2/c10-8-6(11)2-1-3-7(8)12-4-5-13-9(14)15/h1-3,12-13H,4-5H2,(H,14,15).
What are the key properties of 2-(2-bromo-3-fluoroanilino)ethylcarbamic acid?
2-(2-bromo-3-fluoroanilino)ethylcarbamic acid has a molecular weight of 277.09 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-fluoroanilino)ethylcarbamic acid is sourced from PubChem (CID 166749205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).