N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine

C21H30FN — CID 166852242

IUPACN-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine
SMILESCCC=CCC1CC2=CC=C1/C(=N/C=C(\C)F)C(C)CC2(C)C
InChIInChI=1S/C21H30FN/c1-6-7-8-9-17-12-18-10-11-19(17)20(23-14-16(3)22)15(2)13-21(18,4)5/h7-8,10-11,14-15,17H,6,9,12-13H2,1-5H3/b8-7?,16-14+,23-20+
InChIKeyDKKMVDPJEGBPNB-XSRMHVFDSA-N
MW315.48 g/mol
LogP6.55
Rot. Bonds4

About N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine

N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine (PubChem CID 166852242) has the molecular formula C21H30FN and a molecular weight of 315.48 g/mol. Its IUPAC name is N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine.

Molecular Properties

Compound NameN-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine
PubChem CID166852242
Molecular FormulaC21H30FN
Molecular Weight315.48 g/mol
Exact Mass315.24
IUPAC NameN-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine
SMILESCCC=CCC1CC2=CC=C1/C(=N/C=C(\C)F)C(C)CC2(C)C
InChIInChI=1S/C21H30FN/c1-6-7-8-9-17-12-18-10-11-19(17)20(23-14-16(3)22)15(2)13-21(18,4)5/h7-8,10-11,14-15,17H,6,9,12-13H2,1-5H3/b8-7?,16-14+,23-20+
InChIKeyDKKMVDPJEGBPNB-XSRMHVFDSA-N
XLogP6.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.48
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine 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-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine?
The IUPAC name of N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine (CID 166852242) is N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine.
What is the SMILES notation for N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine?
The canonical SMILES for N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine is CCC=CCC1CC2=CC=C1/C(=N/C=C(\C)F)C(C)CC2(C)C.
What is the InChIKey of N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine?
The InChIKey is DKKMVDPJEGBPNB-XSRMHVFDSA-N. The full InChI is InChI=1S/C21H30FN/c1-6-7-8-9-17-12-18-10-11-19(17)20(23-14-16(3)22)15(2)13-21(18,4)5/h7-8,10-11,14-15,17H,6,9,12-13H2,1-5H3/b8-7?,16-14+,23-20+.
What are the key properties of N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine?
N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine has a molecular weight of 315.48 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine is sourced from PubChem (CID 166852242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).