(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide

C32H52F3NO — CID 5353243

IUPAC(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H52F3NO/c1-3-5-7-9-11-13-15-17-19-26-36(27-20-18-16-14-12-10-8-6-4-2)31(37)25-24-29-22-21-23-30(28-29)32(33,34)35/h21-25,28H,3-20,26-27H2,1-2H3/b25-24+
InChIKeyZCVVTCJFCQUZGD-OCOZRVBESA-N
MW523.77 g/mol
LogP10.61
Rot. Bonds22

About (E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide

(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide (PubChem CID 5353243) has the molecular formula C32H52F3NO and a molecular weight of 523.77 g/mol. Its IUPAC name is (E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide
PubChem CID5353243
Molecular FormulaC32H52F3NO
Molecular Weight523.77 g/mol
Exact Mass523.40
IUPAC Name(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H52F3NO/c1-3-5-7-9-11-13-15-17-19-26-36(27-20-18-16-14-12-10-8-6-4-2)31(37)25-24-29-22-21-23-30(28-29)32(33,34)35/h21-25,28H,3-20,26-27H2,1-2H3/b25-24+
InChIKeyZCVVTCJFCQUZGD-OCOZRVBESA-N
XLogP10.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.77
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-decyl-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353236
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
N-decyl-N-ethyl-3-(trifluoromethyl)benzamide
CID 91726464
(E)-N-ethyl-N-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353234
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 74268753
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 34169666
N,N-dioctyl-4,4,4-triphenylbut-2-enamide
CID 67077012
3-(2,6-dichlorophenyl)-N,N-dihexylprop-2-enamide
CID 4626458
(E)-N,N-dibutyl-3-(4-tert-butylphenyl)prop-2-enamide
CID 6163313
(E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 75510679
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide (CID 5353243) is (E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide is CCCCCCCCCCCN(CCCCCCCCCCC)C(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide?
The InChIKey is ZCVVTCJFCQUZGD-OCOZRVBESA-N. The full InChI is InChI=1S/C32H52F3NO/c1-3-5-7-9-11-13-15-17-19-26-36(27-20-18-16-14-12-10-8-6-4-2)31(37)25-24-29-22-21-23-30(28-29)32(33,34)35/h21-25,28H,3-20,26-27H2,1-2H3/b25-24+.
What are the key properties of (E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide?
(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide has a molecular weight of 523.77 g/mol, XLogP of 10.61, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide is sourced from PubChem (CID 5353243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).