3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine

C20H26F3NO — CID 167492494

IUPAC3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine
SMILESCCC/C=C\N=C(/C)C(=C(C)CC)c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C20H26F3NO/c1-6-8-9-12-24-15(4)19(14(3)7-2)17-11-10-16(20(21,22)23)13-18(17)25-5/h9-13H,6-8H2,1-5H3/b12-9-,19-14?,24-15+
InChIKeyVKSUGDNUBDUWNH-DSWVCQPESA-N
MW353.43 g/mol
LogP6.67
Rot. Bonds7

About 3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine

3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine (PubChem CID 167492494) has the molecular formula C20H26F3NO and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine.

Molecular Properties

Compound Name3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine
PubChem CID167492494
Molecular FormulaC20H26F3NO
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine
SMILESCCC/C=C\N=C(/C)C(=C(C)CC)c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C20H26F3NO/c1-6-8-9-12-24-15(4)19(14(3)7-2)17-11-10-16(20(21,22)23)13-18(17)25-5/h9-13H,6-8H2,1-5H3/b12-9-,19-14?,24-15+
InChIKeyVKSUGDNUBDUWNH-DSWVCQPESA-N
XLogP6.67
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine?
The IUPAC name of 3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine (CID 167492494) is 3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine.
What is the SMILES notation for 3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine?
The canonical SMILES for 3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine is CCC/C=C\N=C(/C)C(=C(C)CC)c1ccc(C(F)(F)F)cc1OC.
What is the InChIKey of 3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine?
The InChIKey is VKSUGDNUBDUWNH-DSWVCQPESA-N. The full InChI is InChI=1S/C20H26F3NO/c1-6-8-9-12-24-15(4)19(14(3)7-2)17-11-10-16(20(21,22)23)13-18(17)25-5/h9-13H,6-8H2,1-5H3/b12-9-,19-14?,24-15+.
What are the key properties of 3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine?
3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine has a molecular weight of 353.43 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-[(Z)-pent-1-enyl]hex-3-en-2-imine is sourced from PubChem (CID 167492494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).