4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid

C11H14FNO3 — CID 103235859

IUPAC4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid
SMILESCc1ccc(NCC(O)CC(=O)O)cc1F
InChIInChI=1S/C11H14FNO3/c1-7-2-3-8(4-10(7)12)13-6-9(14)5-11(15)16/h2-4,9,13-14H,5-6H2,1H3,(H,15,16)
InChIKeyNXJMKZWWMYQKHN-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.38
Rot. Bonds5

About 4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid

4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid (PubChem CID 103235859) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid
PubChem CID103235859
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid
SMILESCc1ccc(NCC(O)CC(=O)O)cc1F
InChIInChI=1S/C11H14FNO3/c1-7-2-3-8(4-10(7)12)13-6-9(14)5-11(15)16/h2-4,9,13-14H,5-6H2,1H3,(H,15,16)
InChIKeyNXJMKZWWMYQKHN-UHFFFAOYSA-N
XLogP1.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid?
The IUPAC name of 4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid (CID 103235859) is 4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid is Cc1ccc(NCC(O)CC(=O)O)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid?
The InChIKey is NXJMKZWWMYQKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-7-2-3-8(4-10(7)12)13-6-9(14)5-11(15)16/h2-4,9,13-14H,5-6H2,1H3,(H,15,16).
What are the key properties of 4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid?
4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylanilino)-3-hydroxybutanoic acid is sourced from PubChem (CID 103235859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).