(1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine

C28H33ClF6N2 — CID 138698934

IUPAC(1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine
SMILESC=CN(/C=C(C)/C(/C=C\C(Cl)=C(/C)CC)=C/C)/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)CC
InChIInChI=1S/C28H33ClF6N2/c1-8-18(5)25(29)13-12-21(10-3)20(7)17-37(11-4)36-26(19(6)9-2)22-14-23(27(30,31)32)16-24(15-22)28(33,34)35/h10-17,19H,4,8-9H2,1-3,5-7H3/b13-12-,20-17+,21-10+,25-18-,36-26+
InChIKeyBHKOEQUNJBYVRH-GBACAAHNSA-N
MW547.03 g/mol
LogP10.25
Rot. Bonds10

About (1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine

(1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine (PubChem CID 138698934) has the molecular formula C28H33ClF6N2 and a molecular weight of 547.03 g/mol. Its IUPAC name is (1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine.

Molecular Properties

Compound Name(1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine
PubChem CID138698934
Molecular FormulaC28H33ClF6N2
Molecular Weight547.03 g/mol
Exact Mass546.22
IUPAC Name(1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine
SMILESC=CN(/C=C(C)/C(/C=C\C(Cl)=C(/C)CC)=C/C)/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)CC
InChIInChI=1S/C28H33ClF6N2/c1-8-18(5)25(29)13-12-21(10-3)20(7)17-37(11-4)36-26(19(6)9-2)22-14-23(27(30,31)32)16-24(15-22)28(33,34)35/h10-17,19H,4,8-9H2,1-3,5-7H3/b13-12-,20-17+,21-10+,25-18-,36-26+
InChIKeyBHKOEQUNJBYVRH-GBACAAHNSA-N
XLogP10.25
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 510.25
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine?
The IUPAC name of (1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine (CID 138698934) is (1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine.
What is the SMILES notation for (1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine?
The canonical SMILES for (1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine is C=CN(/C=C(C)/C(/C=C\C(Cl)=C(/C)CC)=C/C)/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)CC.
What is the InChIKey of (1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine?
The InChIKey is BHKOEQUNJBYVRH-GBACAAHNSA-N. The full InChI is InChI=1S/C28H33ClF6N2/c1-8-18(5)25(29)13-12-21(10-3)20(7)17-37(11-4)36-26(19(6)9-2)22-14-23(27(30,31)32)16-24(15-22)28(33,34)35/h10-17,19H,4,8-9H2,1-3,5-7H3/b13-12-,20-17+,21-10+,25-18-,36-26+.
What are the key properties of (1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine?
(1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine has a molecular weight of 547.03 g/mol, XLogP of 10.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,4Z,6Z)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-6-chloro-N-ethenyl-3-ethylidene-2,7-dimethylnona-1,4,6-trien-1-amine is sourced from PubChem (CID 138698934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).