methyl 2-(4-bromo-2-fluoroanilino)hexanoate

C13H17BrFNO2 — CID 103232851

IUPACmethyl 2-(4-bromo-2-fluoroanilino)hexanoate
SMILESCCCCC(Nc1ccc(Br)cc1F)C(=O)OC
InChIInChI=1S/C13H17BrFNO2/c1-3-4-5-12(13(17)18-2)16-11-7-6-9(14)8-10(11)15/h6-8,12,16H,3-5H2,1-2H3
InChIKeyKTJSVEXRZSCCSZ-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.73
Rot. Bonds6

About methyl 2-(4-bromo-2-fluoroanilino)hexanoate

methyl 2-(4-bromo-2-fluoroanilino)hexanoate (PubChem CID 103232851) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-fluoroanilino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-fluoroanilino)hexanoate
PubChem CID103232851
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Namemethyl 2-(4-bromo-2-fluoroanilino)hexanoate
SMILESCCCCC(Nc1ccc(Br)cc1F)C(=O)OC
InChIInChI=1S/C13H17BrFNO2/c1-3-4-5-12(13(17)18-2)16-11-7-6-9(14)8-10(11)15/h6-8,12,16H,3-5H2,1-2H3
InChIKeyKTJSVEXRZSCCSZ-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-[(3-bromophenyl)amino]propanoate
CID 5014346
Ethyl [(4-bromophenyl)amino]acetate
CID 302643
Ethyl 2-((3-bromophenyl)amino)acetate
CID 302657
methyl N-(4-bromophenyl)glycinate
CID 974071
2-[(4-Bromophenyl)amino]acetic acid
CID 6917281
Diethyl[(4-bromophenyl)amino]propanedioate
CID 246650
Methyl 3-[(4-bromophenyl)amino]propanoate
CID 6917282
Alanine, N-(4-bromophenyl)-, ethyl ester
CID 13532088
Ethyl 2-anilinohexanoate
CID 22099382
p-Bromophenyl-alanine
CID 40788312
Methyl 2-(4-fluoroanilino)-3-methylbutanoate
CID 20342660
2-(4-Bromo-2-fluoroanilino)-3-methylbutanoic acid
CID 20482763

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-fluoroanilino)hexanoate?
The IUPAC name of methyl 2-(4-bromo-2-fluoroanilino)hexanoate (CID 103232851) is methyl 2-(4-bromo-2-fluoroanilino)hexanoate.
What is the SMILES notation for methyl 2-(4-bromo-2-fluoroanilino)hexanoate?
The canonical SMILES for methyl 2-(4-bromo-2-fluoroanilino)hexanoate is CCCCC(Nc1ccc(Br)cc1F)C(=O)OC.
What is the InChIKey of methyl 2-(4-bromo-2-fluoroanilino)hexanoate?
The InChIKey is KTJSVEXRZSCCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-3-4-5-12(13(17)18-2)16-11-7-6-9(14)8-10(11)15/h6-8,12,16H,3-5H2,1-2H3.
What are the key properties of methyl 2-(4-bromo-2-fluoroanilino)hexanoate?
methyl 2-(4-bromo-2-fluoroanilino)hexanoate has a molecular weight of 318.19 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-fluoroanilino)hexanoate is sourced from PubChem (CID 103232851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).