ethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde

C19H24F3NO — CID 157041457

IUPACethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC.O=CC1=CC(NC/C=C/C2C=CC(C(F)(F)F)=CC2)=CCC1
InChIInChI=1S/C17H18F3NO.C2H6/c18-17(19,20)15-8-6-13(7-9-15)4-2-10-21-16-5-1-3-14(11-16)12-22;1-2/h2,4-6,8-9,11-13,21H,1,3,7,10H2;1-2H3/b4-2+;
InChIKeyVGPZBKDZNKGHRS-VEELZWTKSA-N
MW339.40 g/mol
LogP5.03
Rot. Bonds5

About ethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde

ethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 157041457) has the molecular formula C19H24F3NO and a molecular weight of 339.40 g/mol. Its IUPAC name is ethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Nameethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID157041457
Molecular FormulaC19H24F3NO
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Nameethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC.O=CC1=CC(NC/C=C/C2C=CC(C(F)(F)F)=CC2)=CCC1
InChIInChI=1S/C17H18F3NO.C2H6/c18-17(19,20)15-8-6-13(7-9-15)4-2-10-21-16-5-1-3-14(11-16)12-22;1-2/h2,4-6,8-9,11-13,21H,1,3,7,10H2;1-2H3/b4-2+;
InChIKeyVGPZBKDZNKGHRS-VEELZWTKSA-N
XLogP5.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.40
LogP ≤ 55.03
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of ethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde (CID 157041457) is ethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for ethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for ethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde is CC.O=CC1=CC(NC/C=C/C2C=CC(C(F)(F)F)=CC2)=CCC1.
What is the InChIKey of ethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is VGPZBKDZNKGHRS-VEELZWTKSA-N. The full InChI is InChI=1S/C17H18F3NO.C2H6/c18-17(19,20)15-8-6-13(7-9-15)4-2-10-21-16-5-1-3-14(11-16)12-22;1-2/h2,4-6,8-9,11-13,21H,1,3,7,10H2;1-2H3/b4-2+;.
What are the key properties of ethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde?
ethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 339.40 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[(E)-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]prop-2-enyl]amino]cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 157041457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).