(1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine

C21H23FN2 — CID 142047554

IUPAC(1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C\C=C(C)\C(C)=N\N/C=C\C(=C/C=C)c1cccc(F)c1
InChIInChI=1S/C21H23FN2/c1-5-7-8-11-17(3)18(4)24-23-15-14-19(10-6-2)20-12-9-13-21(22)16-20/h5-16,23H,1-2H2,3-4H3/b8-7-,15-14-,17-11+,19-10+,24-18+
InChIKeyPNVVPPNXLCFNGJ-KSGSNICYSA-N
MW322.43 g/mol
LogP5.56
Rot. Bonds8

About (1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine

(1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine (PubChem CID 142047554) has the molecular formula C21H23FN2 and a molecular weight of 322.43 g/mol. Its IUPAC name is (1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine
PubChem CID142047554
Molecular FormulaC21H23FN2
Molecular Weight322.43 g/mol
Exact Mass322.18
IUPAC Name(1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C\C=C(C)\C(C)=N\N/C=C\C(=C/C=C)c1cccc(F)c1
InChIInChI=1S/C21H23FN2/c1-5-7-8-11-17(3)18(4)24-23-15-14-19(10-6-2)20-12-9-13-21(22)16-20/h5-16,23H,1-2H2,3-4H3/b8-7-,15-14-,17-11+,19-10+,24-18+
InChIKeyPNVVPPNXLCFNGJ-KSGSNICYSA-N
XLogP5.56
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine (CID 142047554) is (1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine is C=C/C=C\C=C(C)\C(C)=N\N/C=C\C(=C/C=C)c1cccc(F)c1.
What is the InChIKey of (1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine?
The InChIKey is PNVVPPNXLCFNGJ-KSGSNICYSA-N. The full InChI is InChI=1S/C21H23FN2/c1-5-7-8-11-17(3)18(4)24-23-15-14-19(10-6-2)20-12-9-13-21(22)16-20/h5-16,23H,1-2H2,3-4H3/b8-7-,15-14-,17-11+,19-10+,24-18+.
What are the key properties of (1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine?
(1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine has a molecular weight of 322.43 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 142047554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).