(4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine

C23H33F4N3 — CID 174097133

IUPAC(4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine
SMILESC=C(C)/C=C/C(=C/C(N)=C(C)/C=N/CCC/C=C(C)\C=C(\F)CC)NCC(F)(F)F
InChIInChI=1S/C23H33F4N3/c1-6-20(24)13-18(4)9-7-8-12-29-15-19(5)22(28)14-21(11-10-17(2)3)30-16-23(25,26)27/h9-11,13-15,30H,2,6-8,12,16,28H2,1,3-5H3/b11-10+,18-9-,20-13+,21-14-,22-19?,29-15+
InChIKeyPTAVMPVDSIAOBO-JFMMUMHHSA-N
MW427.53 g/mol
LogP6.45
Rot. Bonds12

About (4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine

(4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine (PubChem CID 174097133) has the molecular formula C23H33F4N3 and a molecular weight of 427.53 g/mol. Its IUPAC name is (4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine.

Molecular Properties

Compound Name(4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine
PubChem CID174097133
Molecular FormulaC23H33F4N3
Molecular Weight427.53 g/mol
Exact Mass427.26
IUPAC Name(4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine
SMILESC=C(C)/C=C/C(=C/C(N)=C(C)/C=N/CCC/C=C(C)\C=C(\F)CC)NCC(F)(F)F
InChIInChI=1S/C23H33F4N3/c1-6-20(24)13-18(4)9-7-8-12-29-15-19(5)22(28)14-21(11-10-17(2)3)30-16-23(25,26)27/h9-11,13-15,30H,2,6-8,12,16,28H2,1,3-5H3/b11-10+,18-9-,20-13+,21-14-,22-19?,29-15+
InChIKeyPTAVMPVDSIAOBO-JFMMUMHHSA-N
XLogP6.45
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine?
The IUPAC name of (4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine (CID 174097133) is (4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine.
What is the SMILES notation for (4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine?
The canonical SMILES for (4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine is C=C(C)/C=C/C(=C/C(N)=C(C)/C=N/CCC/C=C(C)\C=C(\F)CC)NCC(F)(F)F.
What is the InChIKey of (4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine?
The InChIKey is PTAVMPVDSIAOBO-JFMMUMHHSA-N. The full InChI is InChI=1S/C23H33F4N3/c1-6-20(24)13-18(4)9-7-8-12-29-15-19(5)22(28)14-21(11-10-17(2)3)30-16-23(25,26)27/h9-11,13-15,30H,2,6-8,12,16,28H2,1,3-5H3/b11-10+,18-9-,20-13+,21-14-,22-19?,29-15+.
What are the key properties of (4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine?
(4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine has a molecular weight of 427.53 g/mol, XLogP of 6.45, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine is sourced from PubChem (CID 174097133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).