(E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine

C23H29ClF3N — CID 130285779

IUPAC(E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine
SMILESC=C(CC)C/C(=C/C)c1c(C)cc(CC/C(C)=C/C(=N/C)C(F)(F)F)cc1Cl
InChIInChI=1S/C23H29ClF3N/c1-7-15(3)11-19(8-2)22-17(5)13-18(14-20(22)24)10-9-16(4)12-21(28-6)23(25,26)27/h8,12-14H,3,7,9-11H2,1-2,4-6H3/b16-12+,19-8-,28-21-
InChIKeyHAUHUFYYNKAOFR-ABHYKVIDSA-N
MW411.94 g/mol
LogP7.92
Rot. Bonds8

About (E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine

(E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine (PubChem CID 130285779) has the molecular formula C23H29ClF3N and a molecular weight of 411.94 g/mol. Its IUPAC name is (E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine.

Molecular Properties

Compound Name(E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine
PubChem CID130285779
Molecular FormulaC23H29ClF3N
Molecular Weight411.94 g/mol
Exact Mass411.19
IUPAC Name(E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine
SMILESC=C(CC)C/C(=C/C)c1c(C)cc(CC/C(C)=C/C(=N/C)C(F)(F)F)cc1Cl
InChIInChI=1S/C23H29ClF3N/c1-7-15(3)11-19(8-2)22-17(5)13-18(14-20(22)24)10-9-16(4)12-21(28-6)23(25,26)27/h8,12-14H,3,7,9-11H2,1-2,4-6H3/b16-12+,19-8-,28-21-
InChIKeyHAUHUFYYNKAOFR-ABHYKVIDSA-N
XLogP7.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.94
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine?
The IUPAC name of (E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine (CID 130285779) is (E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine.
What is the SMILES notation for (E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine?
The canonical SMILES for (E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine is C=C(CC)C/C(=C/C)c1c(C)cc(CC/C(C)=C/C(=N/C)C(F)(F)F)cc1Cl.
What is the InChIKey of (E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine?
The InChIKey is HAUHUFYYNKAOFR-ABHYKVIDSA-N. The full InChI is InChI=1S/C23H29ClF3N/c1-7-15(3)11-19(8-2)22-17(5)13-18(14-20(22)24)10-9-16(4)12-21(28-6)23(25,26)27/h8,12-14H,3,7,9-11H2,1-2,4-6H3/b16-12+,19-8-,28-21-.
What are the key properties of (E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine?
(E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine has a molecular weight of 411.94 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-chloro-5-methyl-4-[(Z)-5-methylidenehept-2-en-3-yl]phenyl]-1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine is sourced from PubChem (CID 130285779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).