1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde

C13H16F3NO2 — CID 163702109

IUPAC1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1(C=O)C=CC(N2CCOCC2)=CC1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-12(9-18)3-2-10(8-11(12)13(14,15)16)17-4-6-19-7-5-17/h2-3,8-9,11H,4-7H2,1H3
InChIKeyKBXMUPQFCAVPDS-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.16
Rot. Bonds2

About 1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde

1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 163702109) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID163702109
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1(C=O)C=CC(N2CCOCC2)=CC1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-12(9-18)3-2-10(8-11(12)13(14,15)16)17-4-6-19-7-5-17/h2-3,8-9,11H,4-7H2,1H3
InChIKeyKBXMUPQFCAVPDS-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde (CID 163702109) is 1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde is CC1(C=O)C=CC(N2CCOCC2)=CC1C(F)(F)F.
What is the InChIKey of 1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is KBXMUPQFCAVPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-12(9-18)3-2-10(8-11(12)13(14,15)16)17-4-6-19-7-5-17/h2-3,8-9,11H,4-7H2,1H3.
What are the key properties of 1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde?
1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 275.27 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-morpholin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 163702109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).