(3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine

C17H27F2N — CID 139376899

IUPAC(3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine
SMILESC=CNC(C)(C)[C@H](F)CCCCC/C=C\C=C(\F)C=C
InChIInChI=1S/C17H27F2N/c1-5-15(18)13-11-9-7-8-10-12-14-16(19)17(3,4)20-6-2/h5-6,9,11,13,16,20H,1-2,7-8,10,12,14H2,3-4H3/b11-9-,15-13+/t16-/m1/s1
InChIKeyLQQXIWFMVQAGON-VHTPHFKVSA-N
MW283.41 g/mol
LogP5.38
Rot. Bonds11

About (3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine

(3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine (PubChem CID 139376899) has the molecular formula C17H27F2N and a molecular weight of 283.41 g/mol. Its IUPAC name is (3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine.

Molecular Properties

Compound Name(3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine
PubChem CID139376899
Molecular FormulaC17H27F2N
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name(3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine
SMILESC=CNC(C)(C)[C@H](F)CCCCC/C=C\C=C(\F)C=C
InChIInChI=1S/C17H27F2N/c1-5-15(18)13-11-9-7-8-10-12-14-16(19)17(3,4)20-6-2/h5-6,9,11,13,16,20H,1-2,7-8,10,12,14H2,3-4H3/b11-9-,15-13+/t16-/m1/s1
InChIKeyLQQXIWFMVQAGON-VHTPHFKVSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.41
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine?
The IUPAC name of (3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine (CID 139376899) is (3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine.
What is the SMILES notation for (3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine?
The canonical SMILES for (3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine is C=CNC(C)(C)[C@H](F)CCCCC/C=C\C=C(\F)C=C.
What is the InChIKey of (3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine?
The InChIKey is LQQXIWFMVQAGON-VHTPHFKVSA-N. The full InChI is InChI=1S/C17H27F2N/c1-5-15(18)13-11-9-7-8-10-12-14-16(19)17(3,4)20-6-2/h5-6,9,11,13,16,20H,1-2,7-8,10,12,14H2,3-4H3/b11-9-,15-13+/t16-/m1/s1.
What are the key properties of (3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine?
(3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine has a molecular weight of 283.41 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9Z,11E)-N-ethenyl-3,12-difluoro-2-methyltetradeca-9,11,13-trien-2-amine is sourced from PubChem (CID 139376899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).