3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde

C17H20F3NO — CID 157041460

IUPAC3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESC/C=C\C=C/C/C=C/CNC1=CCC(C(F)(F)F)C(C=O)=C1
InChIInChI=1S/C17H20F3NO/c1-2-3-4-5-6-7-8-11-21-15-9-10-16(17(18,19)20)14(12-15)13-22/h2-5,7-9,12-13,16,21H,6,10-11H2,1H3/b3-2-,5-4-,8-7+
InChIKeyVLMLINXZPOJJEG-NHAUOXGDSA-N
MW311.35 g/mol
LogP4.25
Rot. Bonds7

About 3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde

3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 157041460) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID157041460
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESC/C=C\C=C/C/C=C/CNC1=CCC(C(F)(F)F)C(C=O)=C1
InChIInChI=1S/C17H20F3NO/c1-2-3-4-5-6-7-8-11-21-15-9-10-16(17(18,19)20)14(12-15)13-22/h2-5,7-9,12-13,16,21H,6,10-11H2,1H3/b3-2-,5-4-,8-7+
InChIKeyVLMLINXZPOJJEG-NHAUOXGDSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 157041460) is 3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde is C/C=C\C=C/C/C=C/CNC1=CCC(C(F)(F)F)C(C=O)=C1.
What is the InChIKey of 3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is VLMLINXZPOJJEG-NHAUOXGDSA-N. The full InChI is InChI=1S/C17H20F3NO/c1-2-3-4-5-6-7-8-11-21-15-9-10-16(17(18,19)20)14(12-15)13-22/h2-5,7-9,12-13,16,21H,6,10-11H2,1H3/b3-2-,5-4-,8-7+.
What are the key properties of 3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde?
3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 311.35 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E,5Z,7Z)-nona-2,5,7-trienyl]amino]-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 157041460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).