2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid

C15H19FN4O2 — CID 138544990

IUPAC2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(N)(C(=O)O)c1ccc(-c2cn[nH]n2)cc1F
InChIInChI=1S/C15H19FN4O2/c1-14(2,3)8-15(17,13(21)22)10-5-4-9(6-11(10)16)12-7-18-20-19-12/h4-7H,8,17H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyHQDKOQRKAXILEY-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.29
Rot. Bonds4

About 2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid

2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid (PubChem CID 138544990) has the molecular formula C15H19FN4O2 and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid
PubChem CID138544990
Molecular FormulaC15H19FN4O2
Molecular Weight306.34 g/mol
Exact Mass306.15
IUPAC Name2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(N)(C(=O)O)c1ccc(-c2cn[nH]n2)cc1F
InChIInChI=1S/C15H19FN4O2/c1-14(2,3)8-15(17,13(21)22)10-5-4-9(6-11(10)16)12-7-18-20-19-12/h4-7H,8,17H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyHQDKOQRKAXILEY-UHFFFAOYSA-N
XLogP2.29
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid (CID 138544990) is 2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(N)(C(=O)O)c1ccc(-c2cn[nH]n2)cc1F.
What is the InChIKey of 2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid?
The InChIKey is HQDKOQRKAXILEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2/c1-14(2,3)8-15(17,13(21)22)10-5-4-9(6-11(10)16)12-7-18-20-19-12/h4-7H,8,17H2,1-3H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid?
2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-fluoro-4-(2H-triazol-4-yl)phenyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 138544990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).