2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid

C10H8F3N5O2 — CID 167883483

IUPAC2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid
SMILESO=C(O)C(F)(F)CCn1cc(-c2ncc(F)cn2)nn1
InChIInChI=1S/C10H8F3N5O2/c11-6-3-14-8(15-4-6)7-5-18(17-16-7)2-1-10(12,13)9(19)20/h3-5H,1-2H2,(H,19,20)
InChIKeySECKCQPMLJTMCP-UHFFFAOYSA-N
MW287.20 g/mol
LogP0.98
Rot. Bonds5

About 2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid

2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid (PubChem CID 167883483) has the molecular formula C10H8F3N5O2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid
PubChem CID167883483
Molecular FormulaC10H8F3N5O2
Molecular Weight287.20 g/mol
Exact Mass287.06
IUPAC Name2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid
SMILESO=C(O)C(F)(F)CCn1cc(-c2ncc(F)cn2)nn1
InChIInChI=1S/C10H8F3N5O2/c11-6-3-14-8(15-4-6)7-5-18(17-16-7)2-1-10(12,13)9(19)20/h3-5H,1-2H2,(H,19,20)
InChIKeySECKCQPMLJTMCP-UHFFFAOYSA-N
XLogP0.98
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid?
The IUPAC name of 2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid (CID 167883483) is 2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid.
What is the SMILES notation for 2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid?
The canonical SMILES for 2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid is O=C(O)C(F)(F)CCn1cc(-c2ncc(F)cn2)nn1.
What is the InChIKey of 2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid?
The InChIKey is SECKCQPMLJTMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O2/c11-6-3-14-8(15-4-6)7-5-18(17-16-7)2-1-10(12,13)9(19)20/h3-5H,1-2H2,(H,19,20).
What are the key properties of 2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid?
2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid has a molecular weight of 287.20 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid is sourced from PubChem (CID 167883483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).