(3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine

C12H15ClFN — CID 167244593

IUPAC(3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine
SMILESC=C(C)CN/C(=C\CC=C=CCl)C(=C)F
InChIInChI=1S/C12H15ClFN/c1-10(2)9-15-12(11(3)14)7-5-4-6-8-13/h4,7-8,15H,1,3,5,9H2,2H3/b12-7-
InChIKeyKTDJPPRPQNKTIU-GHXNOFRVSA-N
MW227.71 g/mol
LogP3.82
Rot. Bonds6

About (3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine

(3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine (PubChem CID 167244593) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is (3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine.

Molecular Properties

Compound Name(3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine
PubChem CID167244593
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name(3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine
SMILESC=C(C)CN/C(=C\CC=C=CCl)C(=C)F
InChIInChI=1S/C12H15ClFN/c1-10(2)9-15-12(11(3)14)7-5-4-6-8-13/h4,7-8,15H,1,3,5,9H2,2H3/b12-7-
InChIKeyKTDJPPRPQNKTIU-GHXNOFRVSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine?
The IUPAC name of (3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine (CID 167244593) is (3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine.
What is the SMILES notation for (3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine?
The canonical SMILES for (3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine is C=C(C)CN/C(=C\CC=C=CCl)C(=C)F.
What is the InChIKey of (3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine?
The InChIKey is KTDJPPRPQNKTIU-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-10(2)9-15-12(11(3)14)7-5-4-6-8-13/h4,7-8,15H,1,3,5,9H2,2H3/b12-7-.
What are the key properties of (3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine?
(3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine has a molecular weight of 227.71 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-8-chloro-2-fluoro-N-(2-methylprop-2-enyl)octa-1,3,6,7-tetraen-3-amine is sourced from PubChem (CID 167244593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).