(9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide

C28H42F3NO — CID 70617360

IUPAC(9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H42F3NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27(33)32-24(2)22-25-19-18-20-26(23-25)28(29,30)31/h7-8,10-11,18-20,23-24H,3-6,9,12-17,21-22H2,1-2H3,(H,32,33)/b8-7-,11-10-
InChIKeyROAWWFVZOINHAH-NQLNTKRDSA-N
MW465.64 g/mol
LogP8.57
Rot. Bonds17

About (9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide

(9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide (PubChem CID 70617360) has the molecular formula C28H42F3NO and a molecular weight of 465.64 g/mol. Its IUPAC name is (9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide
PubChem CID70617360
Molecular FormulaC28H42F3NO
Molecular Weight465.64 g/mol
Exact Mass465.32
IUPAC Name(9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H42F3NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27(33)32-24(2)22-25-19-18-20-26(23-25)28(29,30)31/h7-8,10-11,18-20,23-24H,3-6,9,12-17,21-22H2,1-2H3,(H,32,33)/b8-7-,11-10-
InChIKeyROAWWFVZOINHAH-NQLNTKRDSA-N
XLogP8.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide with MolForge

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Related Compounds

N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride
CID 68804365
N-[(2S)-1-phenylpropan-2-yl]heptanamide
CID 102304960
1-[3-(trifluoromethyl)phenyl]octan-2-ol
CID 65149077
N-[1-[3-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 78778424
(9Z,12E)-N-[(1R)-1-phenylethyl]octadeca-9,12-dienamide
CID 71588891
1-[3-(trifluoromethyl)phenyl]heptan-2-ol
CID 65149247
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
N-(1-hydroxypropan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 43418851
(E)-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]prop-2-enamide
CID 6445083

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide (CID 70617360) is (9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide?
The InChIKey is ROAWWFVZOINHAH-NQLNTKRDSA-N. The full InChI is InChI=1S/C28H42F3NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27(33)32-24(2)22-25-19-18-20-26(23-25)28(29,30)31/h7-8,10-11,18-20,23-24H,3-6,9,12-17,21-22H2,1-2H3,(H,32,33)/b8-7-,11-10-.
What are the key properties of (9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide has a molecular weight of 465.64 g/mol, XLogP of 8.57, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 70617360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).