6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine

C19H22F2N2 — CID 177161585

IUPAC6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine
SMILESC=C/C=C(C(\F)=C/C)/c1cn2c3c(cc(F)cc13)CCC2.CN
InChIInChI=1S/C18H17F2N.CH5N/c1-3-6-14(17(20)4-2)16-11-21-8-5-7-12-9-13(19)10-15(16)18(12)21;1-2/h3-4,6,9-11H,1,5,7-8H2,2H3;2H2,1H3/b14-6-,17-4+;
InChIKeyRQVBYBXDYHPJGD-JOBSNQKUSA-N
MW316.40 g/mol
LogP4.74
Rot. Bonds3

About 6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine

6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine (PubChem CID 177161585) has the molecular formula C19H22F2N2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine.

Molecular Properties

Compound Name6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine
PubChem CID177161585
Molecular FormulaC19H22F2N2
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine
SMILESC=C/C=C(C(\F)=C/C)/c1cn2c3c(cc(F)cc13)CCC2.CN
InChIInChI=1S/C18H17F2N.CH5N/c1-3-6-14(17(20)4-2)16-11-21-8-5-7-12-9-13(19)10-15(16)18(12)21;1-2/h3-4,6,9-11H,1,5,7-8H2,2H3;2H2,1H3/b14-6-,17-4+;
InChIKeyRQVBYBXDYHPJGD-JOBSNQKUSA-N
XLogP4.74
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine?
The IUPAC name of 6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine (CID 177161585) is 6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine.
What is the SMILES notation for 6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine?
The canonical SMILES for 6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine is C=C/C=C(C(\F)=C/C)/c1cn2c3c(cc(F)cc13)CCC2.CN.
What is the InChIKey of 6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine?
The InChIKey is RQVBYBXDYHPJGD-JOBSNQKUSA-N. The full InChI is InChI=1S/C18H17F2N.CH5N/c1-3-6-14(17(20)4-2)16-11-21-8-5-7-12-9-13(19)10-15(16)18(12)21;1-2/h3-4,6,9-11H,1,5,7-8H2,2H3;2H2,1H3/b14-6-,17-4+;.
What are the key properties of 6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine?
6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine has a molecular weight of 316.40 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine is sourced from PubChem (CID 177161585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).