N-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

C26H36F3NO — CID 174443338

IUPACN-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCCCCCCCCCCCCNC(=O)C1(C(F)(F)F)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C26H36F3NO/c1-2-3-4-5-6-7-8-9-10-14-20-30-24(31)25(26(27,28)29)19-15-18-23(21-25)22-16-12-11-13-17-22/h11-13,15-19H,2-10,14,20-21H2,1H3,(H,30,31)
InChIKeyWNXOQYDRCVKFAS-UHFFFAOYSA-N
MW435.57 g/mol
LogP7.62
Rot. Bonds13

About N-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

N-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 174443338) has the molecular formula C26H36F3NO and a molecular weight of 435.57 g/mol. Its IUPAC name is N-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID174443338
Molecular FormulaC26H36F3NO
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC NameN-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCCCCCCCCCCCCNC(=O)C1(C(F)(F)F)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C26H36F3NO/c1-2-3-4-5-6-7-8-9-10-14-20-30-24(31)25(26(27,28)29)19-15-18-23(21-25)22-16-12-11-13-17-22/h11-13,15-19H,2-10,14,20-21H2,1H3,(H,30,31)
InChIKeyWNXOQYDRCVKFAS-UHFFFAOYSA-N
XLogP7.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (CID 174443338) is N-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is CCCCCCCCCCCCNC(=O)C1(C(F)(F)F)C=CC=C(c2ccccc2)C1.
What is the InChIKey of N-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is WNXOQYDRCVKFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3NO/c1-2-3-4-5-6-7-8-9-10-14-20-30-24(31)25(26(27,28)29)19-15-18-23(21-25)22-16-12-11-13-17-22/h11-13,15-19H,2-10,14,20-21H2,1H3,(H,30,31).
What are the key properties of N-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
N-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 7.62, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-5-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 174443338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).