3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid

C11H14ClFN2O2 — CID 115241530

IUPAC3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid
SMILESCc1cc(Cl)c(NCC(N)CC(=O)O)cc1F
InChIInChI=1S/C11H14ClFN2O2/c1-6-2-8(12)10(4-9(6)13)15-5-7(14)3-11(16)17/h2,4,7,15H,3,5,14H2,1H3,(H,16,17)
InChIKeyZLSHPFFSKTTXBN-UHFFFAOYSA-N
MW260.70 g/mol
LogP2.00
Rot. Bonds5

About 3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid

3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid (PubChem CID 115241530) has the molecular formula C11H14ClFN2O2 and a molecular weight of 260.70 g/mol. Its IUPAC name is 3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid
PubChem CID115241530
Molecular FormulaC11H14ClFN2O2
Molecular Weight260.70 g/mol
Exact Mass260.07
IUPAC Name3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid
SMILESCc1cc(Cl)c(NCC(N)CC(=O)O)cc1F
InChIInChI=1S/C11H14ClFN2O2/c1-6-2-8(12)10(4-9(6)13)15-5-7(14)3-11(16)17/h2,4,7,15H,3,5,14H2,1H3,(H,16,17)
InChIKeyZLSHPFFSKTTXBN-UHFFFAOYSA-N
XLogP2.00
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid?
The IUPAC name of 3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid (CID 115241530) is 3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid.
What is the SMILES notation for 3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid?
The canonical SMILES for 3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid is Cc1cc(Cl)c(NCC(N)CC(=O)O)cc1F.
What is the InChIKey of 3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid?
The InChIKey is ZLSHPFFSKTTXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2/c1-6-2-8(12)10(4-9(6)13)15-5-7(14)3-11(16)17/h2,4,7,15H,3,5,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid?
3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid has a molecular weight of 260.70 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid is sourced from PubChem (CID 115241530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).