2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene

C8H7F2N — CID 143342735

IUPAC2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC(F)(F)C1=NC=CC=C=C1
InChIInChI=1S/C8H7F2N/c1-8(9,10)7-5-3-2-4-6-11-7/h2,4-6H,1H3
InChIKeyZVQOPBNZQFQELY-UHFFFAOYSA-N
MW155.15 g/mol
LogP2.32
Rot. Bonds1

About 2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene

2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene (PubChem CID 143342735) has the molecular formula C8H7F2N and a molecular weight of 155.15 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
PubChem CID143342735
Molecular FormulaC8H7F2N
Molecular Weight155.15 g/mol
Exact Mass155.05
IUPAC Name2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC(F)(F)C1=NC=CC=C=C1
InChIInChI=1S/C8H7F2N/c1-8(9,10)7-5-3-2-4-6-11-7/h2,4-6H,1H3
InChIKeyZVQOPBNZQFQELY-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(trifluoromethyl)-3H-pyrrole
CID 125357438
2-(difluoromethyl)-3H-pyrrole
CID 125363223
N-ethenyl-6,6,6-trifluorohex-1-en-3-imine
CID 134549610
Ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
CID 143345032
Ethane;2-(trifluoromethyl)-3,4-dihydropyridine
CID 144625238
ethane;6,6,6-trifluoro-N-[(Z)-prop-1-enyl]hex-1-en-3-imine
CID 144801050
ethane;1,1,1-trifluoro-N-[(Z)-prop-1-enyl]but-3-en-2-imine
CID 145149506
ethane;5,5,5-trifluoro-N-[(Z)-prop-1-enyl]pent-1-en-3-imine
CID 145149545
4-fluoro-N-[(Z)-pent-1-enyl]pent-1-en-3-imine
CID 146342859
6-Methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene
CID 163702094
3,3-Difluoro-2-methylpyrrole
CID 175326079
6-Ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
CID 143345033

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene?
The IUPAC name of 2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene (CID 143342735) is 2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene.
What is the SMILES notation for 2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene?
The canonical SMILES for 2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene is CC(F)(F)C1=NC=CC=C=C1.
What is the InChIKey of 2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene?
The InChIKey is ZVQOPBNZQFQELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N/c1-8(9,10)7-5-3-2-4-6-11-7/h2,4-6H,1H3.
What are the key properties of 2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene?
2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene has a molecular weight of 155.15 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene is sourced from PubChem (CID 143342735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).