3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid

C12H15ClFNO2 — CID 136551010

IUPAC3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFNO2/c1-12(2,6-11(16)17)15-7-8-3-4-9(13)10(14)5-8/h3-5,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyLWBYTQBTVLSEOH-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.82
Rot. Bonds5

About 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid

3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid (PubChem CID 136551010) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
PubChem CID136551010
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFNO2/c1-12(2,6-11(16)17)15-7-8-3-4-9(13)10(14)5-8/h3-5,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyLWBYTQBTVLSEOH-UHFFFAOYSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid (CID 136551010) is 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NCc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is LWBYTQBTVLSEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-12(2,6-11(16)17)15-7-8-3-4-9(13)10(14)5-8/h3-5,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid?
3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 136551010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).