3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine

C10H7F3N4 — CID 175981583

IUPAC3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1Nc1ncc(F)cn1
InChIInChI=1S/C10H7F3N4/c11-5-1-7(13)9(14)8(2-5)17-10-15-3-6(12)4-16-10/h1-4H,14H2,(H,15,16,17)
InChIKeyXBAFDUPGFPBEFO-UHFFFAOYSA-N
MW240.19 g/mol
LogP2.22
Rot. Bonds2

About 3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine

3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine (PubChem CID 175981583) has the molecular formula C10H7F3N4 and a molecular weight of 240.19 g/mol. Its IUPAC name is 3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine
PubChem CID175981583
Molecular FormulaC10H7F3N4
Molecular Weight240.19 g/mol
Exact Mass240.06
IUPAC Name3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1Nc1ncc(F)cn1
InChIInChI=1S/C10H7F3N4/c11-5-1-7(13)9(14)8(2-5)17-10-15-3-6(12)4-16-10/h1-4H,14H2,(H,15,16,17)
InChIKeyXBAFDUPGFPBEFO-UHFFFAOYSA-N
XLogP2.22
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine?
The IUPAC name of 3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine (CID 175981583) is 3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine?
The canonical SMILES for 3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine is Nc1c(F)cc(F)cc1Nc1ncc(F)cn1.
What is the InChIKey of 3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine?
The InChIKey is XBAFDUPGFPBEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4/c11-5-1-7(13)9(14)8(2-5)17-10-15-3-6(12)4-16-10/h1-4H,14H2,(H,15,16,17).
What are the key properties of 3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine?
3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine has a molecular weight of 240.19 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 175981583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).