(2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine

C10H13ClFN — CID 166539502

IUPAC(2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine
SMILESC=CC(/C=C\C(NC)=C(/C)F)=C\Cl
InChIInChI=1S/C10H13ClFN/c1-4-9(7-11)5-6-10(13-3)8(2)12/h4-7,13H,1H2,2-3H3/b6-5-,9-7+,10-8-
InChIKeyBIYPKYWPSQHGSC-PQIPLARDSA-N
MW201.67 g/mol
LogP3.27
Rot. Bonds4

About (2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine

(2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine (PubChem CID 166539502) has the molecular formula C10H13ClFN and a molecular weight of 201.67 g/mol. Its IUPAC name is (2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine.

Molecular Properties

Compound Name(2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine
PubChem CID166539502
Molecular FormulaC10H13ClFN
Molecular Weight201.67 g/mol
Exact Mass201.07
IUPAC Name(2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine
SMILESC=CC(/C=C\C(NC)=C(/C)F)=C\Cl
InChIInChI=1S/C10H13ClFN/c1-4-9(7-11)5-6-10(13-3)8(2)12/h4-7,13H,1H2,2-3H3/b6-5-,9-7+,10-8-
InChIKeyBIYPKYWPSQHGSC-PQIPLARDSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.67
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine?
The IUPAC name of (2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine (CID 166539502) is (2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine.
What is the SMILES notation for (2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine?
The canonical SMILES for (2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine is C=CC(/C=C\C(NC)=C(/C)F)=C\Cl.
What is the InChIKey of (2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine?
The InChIKey is BIYPKYWPSQHGSC-PQIPLARDSA-N. The full InChI is InChI=1S/C10H13ClFN/c1-4-9(7-11)5-6-10(13-3)8(2)12/h4-7,13H,1H2,2-3H3/b6-5-,9-7+,10-8-.
What are the key properties of (2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine?
(2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine has a molecular weight of 201.67 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E)-6-(chloromethylidene)-2-fluoro-N-methylocta-2,4,7-trien-3-amine is sourced from PubChem (CID 166539502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).