3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid

C14H8F2N4O2 — CID 154352581

IUPAC3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(Nc2ccnnn2)c(F)c(F)c2ccccc12
InChIInChI=1S/C14H8F2N4O2/c15-11-8-4-2-1-3-7(8)10(14(21)22)13(12(11)16)18-9-5-6-17-20-19-9/h1-6H,(H,21,22)(H,17,18,19)
InChIKeyGXAKECVTSUJKJF-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.74
Rot. Bonds3

About 3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid

3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid (PubChem CID 154352581) has the molecular formula C14H8F2N4O2 and a molecular weight of 302.24 g/mol. Its IUPAC name is 3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid
PubChem CID154352581
Molecular FormulaC14H8F2N4O2
Molecular Weight302.24 g/mol
Exact Mass302.06
IUPAC Name3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(Nc2ccnnn2)c(F)c(F)c2ccccc12
InChIInChI=1S/C14H8F2N4O2/c15-11-8-4-2-1-3-7(8)10(14(21)22)13(12(11)16)18-9-5-6-17-20-19-9/h1-6H,(H,21,22)(H,17,18,19)
InChIKeyGXAKECVTSUJKJF-UHFFFAOYSA-N
XLogP2.74
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid?
The IUPAC name of 3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid (CID 154352581) is 3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid.
What is the SMILES notation for 3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid?
The canonical SMILES for 3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid is O=C(O)c1c(Nc2ccnnn2)c(F)c(F)c2ccccc12.
What is the InChIKey of 3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid?
The InChIKey is GXAKECVTSUJKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N4O2/c15-11-8-4-2-1-3-7(8)10(14(21)22)13(12(11)16)18-9-5-6-17-20-19-9/h1-6H,(H,21,22)(H,17,18,19).
What are the key properties of 3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid?
3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid has a molecular weight of 302.24 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(triazin-4-ylamino)naphthalene-1-carboxylic acid is sourced from PubChem (CID 154352581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).