(3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine

C18H23F3N2 — CID 88998201

IUPAC(3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine
SMILESC=C/C(C)=C\C=C(/N)C(C)NC(=C)C(=C)/C=C\C(=C)C(F)(F)F
InChIInChI=1S/C18H23F3N2/c1-7-12(2)8-11-17(22)16(6)23-15(5)13(3)9-10-14(4)18(19,20)21/h7-11,16,23H,1,3-5,22H2,2,6H3/b10-9-,12-8-,17-11-
InChIKeyTYTOALCRIFNFNI-SOMNQZIASA-N
MW324.39 g/mol
LogP4.68
Rot. Bonds8

About (3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine

(3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine (PubChem CID 88998201) has the molecular formula C18H23F3N2 and a molecular weight of 324.39 g/mol. Its IUPAC name is (3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine.

Molecular Properties

Compound Name(3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine
PubChem CID88998201
Molecular FormulaC18H23F3N2
Molecular Weight324.39 g/mol
Exact Mass324.18
IUPAC Name(3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine
SMILESC=C/C(C)=C\C=C(/N)C(C)NC(=C)C(=C)/C=C\C(=C)C(F)(F)F
InChIInChI=1S/C18H23F3N2/c1-7-12(2)8-11-17(22)16(6)23-15(5)13(3)9-10-14(4)18(19,20)21/h7-11,16,23H,1,3-5,22H2,2,6H3/b10-9-,12-8-,17-11-
InChIKeyTYTOALCRIFNFNI-SOMNQZIASA-N
XLogP4.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine?
The IUPAC name of (3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine (CID 88998201) is (3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine.
What is the SMILES notation for (3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine?
The canonical SMILES for (3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine is C=C/C(C)=C\C=C(/N)C(C)NC(=C)C(=C)/C=C\C(=C)C(F)(F)F.
What is the InChIKey of (3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine?
The InChIKey is TYTOALCRIFNFNI-SOMNQZIASA-N. The full InChI is InChI=1S/C18H23F3N2/c1-7-12(2)8-11-17(22)16(6)23-15(5)13(3)9-10-14(4)18(19,20)21/h7-11,16,23H,1,3-5,22H2,2,6H3/b10-9-,12-8-,17-11-.
What are the key properties of (3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine?
(3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine has a molecular weight of 324.39 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine is sourced from PubChem (CID 88998201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).