N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine

C16H19F4N — CID 171983502

IUPACN,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine
SMILESCCN(CC)C12CCC(CC1)c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C16H19F4N/c1-3-21(4-2)16-7-5-9(6-8-16)10-11(16)13(18)15(20)14(19)12(10)17/h9H,3-8H2,1-2H3
InChIKeyMWSBUISYVCMSBE-UHFFFAOYSA-N
MW301.33 g/mol
LogP4.45
Rot. Bonds3

About N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine

N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine (PubChem CID 171983502) has the molecular formula C16H19F4N and a molecular weight of 301.33 g/mol. Its IUPAC name is N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine
PubChem CID171983502
Molecular FormulaC16H19F4N
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC NameN,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine
SMILESCCN(CC)C12CCC(CC1)c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C16H19F4N/c1-3-21(4-2)16-7-5-9(6-8-16)10-11(16)13(18)15(20)14(19)12(10)17/h9H,3-8H2,1-2H3
InChIKeyMWSBUISYVCMSBE-UHFFFAOYSA-N
XLogP4.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine?
The IUPAC name of N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine (CID 171983502) is N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine.
What is the SMILES notation for N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine?
The canonical SMILES for N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine is CCN(CC)C12CCC(CC1)c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine?
The InChIKey is MWSBUISYVCMSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N/c1-3-21(4-2)16-7-5-9(6-8-16)10-11(16)13(18)15(20)14(19)12(10)17/h9H,3-8H2,1-2H3.
What are the key properties of N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine?
N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine has a molecular weight of 301.33 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3,4,5,6-tetrafluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-1-amine is sourced from PubChem (CID 171983502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).