(6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine

C13H21FN2 — CID 130242859

IUPAC(6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine
SMILESC=CCC(C=C/C(=C\C)C(C)(N)F)C(=C)N
InChIInChI=1S/C13H21FN2/c1-5-7-11(10(3)15)8-9-12(6-2)13(4,14)16/h5-6,8-9,11H,1,3,7,15-16H2,2,4H3/b9-8?,12-6+
InChIKeyDSPVXOHHKKEGHR-BXVNJLJRSA-N
MW224.32 g/mol
LogP2.80
Rot. Bonds6

About (6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine

(6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine (PubChem CID 130242859) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is (6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine.

Molecular Properties

Compound Name(6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine
PubChem CID130242859
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name(6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine
SMILESC=CCC(C=C/C(=C\C)C(C)(N)F)C(=C)N
InChIInChI=1S/C13H21FN2/c1-5-7-11(10(3)15)8-9-12(6-2)13(4,14)16/h5-6,8-9,11H,1,3,7,15-16H2,2,4H3/b9-8?,12-6+
InChIKeyDSPVXOHHKKEGHR-BXVNJLJRSA-N
XLogP2.80
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine?
The IUPAC name of (6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine (CID 130242859) is (6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine.
What is the SMILES notation for (6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine?
The canonical SMILES for (6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine is C=CCC(C=C/C(=C\C)C(C)(N)F)C(=C)N.
What is the InChIKey of (6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine?
The InChIKey is DSPVXOHHKKEGHR-BXVNJLJRSA-N. The full InChI is InChI=1S/C13H21FN2/c1-5-7-11(10(3)15)8-9-12(6-2)13(4,14)16/h5-6,8-9,11H,1,3,7,15-16H2,2,4H3/b9-8?,12-6+.
What are the key properties of (6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine?
(6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine has a molecular weight of 224.32 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-ethylidene-7-fluoro-3-prop-2-enylocta-1,4-diene-2,7-diamine is sourced from PubChem (CID 130242859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).