4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid

C13H17F2NO2 — CID 66089778

IUPAC4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid
SMILESCC(C)(N)C(C)(CC(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO2/c1-12(2,16)13(3,7-11(17)18)9-6-8(14)4-5-10(9)15/h4-6H,7,16H2,1-3H3,(H,17,18)
InChIKeyIFXMQRFDXIQAQN-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.43
Rot. Bonds4

About 4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid

4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid (PubChem CID 66089778) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid.

Molecular Properties

Compound Name4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid
PubChem CID66089778
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid
SMILESCC(C)(N)C(C)(CC(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO2/c1-12(2,16)13(3,7-11(17)18)9-6-8(14)4-5-10(9)15/h4-6H,7,16H2,1-3H3,(H,17,18)
InChIKeyIFXMQRFDXIQAQN-UHFFFAOYSA-N
XLogP2.43
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid?
The IUPAC name of 4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid (CID 66089778) is 4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid.
What is the SMILES notation for 4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid?
The canonical SMILES for 4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid is CC(C)(N)C(C)(CC(=O)O)c1cc(F)ccc1F.
What is the InChIKey of 4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid?
The InChIKey is IFXMQRFDXIQAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-12(2,16)13(3,7-11(17)18)9-6-8(14)4-5-10(9)15/h4-6H,7,16H2,1-3H3,(H,17,18).
What are the key properties of 4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid?
4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid is sourced from PubChem (CID 66089778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).