2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene

C8H7F2N — CID 167060967

IUPAC2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene
SMILESCCC1=C(F)C(F)=C=CC=N1
InChIInChI=1S/C8H7F2N/c1-2-7-8(10)6(9)4-3-5-11-7/h3,5H,2H2,1H3
InChIKeyMAPPSZKYQSIZIN-UHFFFAOYSA-N
MW155.15 g/mol
LogP2.67
Rot. Bonds1

About 2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene

2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene (PubChem CID 167060967) has the molecular formula C8H7F2N and a molecular weight of 155.15 g/mol. Its IUPAC name is 2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene.

Molecular Properties

Compound Name2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene
PubChem CID167060967
Molecular FormulaC8H7F2N
Molecular Weight155.15 g/mol
Exact Mass155.05
IUPAC Name2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene
SMILESCCC1=C(F)C(F)=C=CC=N1
InChIInChI=1S/C8H7F2N/c1-2-7-8(10)6(9)4-3-5-11-7/h3,5H,2H2,1H3
InChIKeyMAPPSZKYQSIZIN-UHFFFAOYSA-N
XLogP2.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene?
The IUPAC name of 2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene (CID 167060967) is 2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene.
What is the SMILES notation for 2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene?
The canonical SMILES for 2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene is CCC1=C(F)C(F)=C=CC=N1.
What is the InChIKey of 2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene?
The InChIKey is MAPPSZKYQSIZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N/c1-2-7-8(10)6(9)4-3-5-11-7/h3,5H,2H2,1H3.
What are the key properties of 2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene?
2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene has a molecular weight of 155.15 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene is sourced from PubChem (CID 167060967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).