4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine

C22H28F3N — CID 162546879

IUPAC4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine
SMILES[H]/N=C1\CC=C(C(C)/C=C/CC/C(=C\C)C2C=C(C(F)(F)F)C=CC2)CC1
InChIInChI=1S/C22H28F3N/c1-3-17(19-9-6-10-20(15-19)22(23,24)25)8-5-4-7-16(2)18-11-13-21(26)14-12-18/h3-4,6-7,10-11,15-16,19,26H,5,8-9,12-14H2,1-2H3/b7-4+,17-3+,26-21+
InChIKeyGVKHCEQKISNVKI-NEGJEKLWSA-N
MW363.47 g/mol
LogP7.10
Rot. Bonds6

About 4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine

4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine (PubChem CID 162546879) has the molecular formula C22H28F3N and a molecular weight of 363.47 g/mol. Its IUPAC name is 4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine.

Molecular Properties

Compound Name4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine
PubChem CID162546879
Molecular FormulaC22H28F3N
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Name4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine
SMILES[H]/N=C1\CC=C(C(C)/C=C/CC/C(=C\C)C2C=C(C(F)(F)F)C=CC2)CC1
InChIInChI=1S/C22H28F3N/c1-3-17(19-9-6-10-20(15-19)22(23,24)25)8-5-4-7-16(2)18-11-13-21(26)14-12-18/h3-4,6-7,10-11,15-16,19,26H,5,8-9,12-14H2,1-2H3/b7-4+,17-3+,26-21+
InChIKeyGVKHCEQKISNVKI-NEGJEKLWSA-N
XLogP7.10
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.47
LogP ≤ 57.10
H-Bond Donors ≤ 51
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 4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine?
The IUPAC name of 4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine (CID 162546879) is 4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine.
What is the SMILES notation for 4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine?
The canonical SMILES for 4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine is [H]/N=C1\CC=C(C(C)/C=C/CC/C(=C\C)C2C=C(C(F)(F)F)C=CC2)CC1.
What is the InChIKey of 4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine?
The InChIKey is GVKHCEQKISNVKI-NEGJEKLWSA-N. The full InChI is InChI=1S/C22H28F3N/c1-3-17(19-9-6-10-20(15-19)22(23,24)25)8-5-4-7-16(2)18-11-13-21(26)14-12-18/h3-4,6-7,10-11,15-16,19,26H,5,8-9,12-14H2,1-2H3/b7-4+,17-3+,26-21+.
What are the key properties of 4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine?
4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine has a molecular weight of 363.47 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine is sourced from PubChem (CID 162546879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).