(Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide

C19H16F3NO3 — CID 56507494

IUPAC(Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
SMILESCC(NC(=O)/C=C(/c1ccccc1)C(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16F3NO3/c1-12(14-7-8-16-17(9-14)26-11-25-16)23-18(24)10-15(19(20,21)22)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,23,24)/b15-10-
InChIKeyVFBMRRWHZHAZCP-GDNBJRDFSA-N
MW363.34 g/mol
LogP4.24
Rot. Bonds4

About (Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide

(Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide (PubChem CID 56507494) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is (Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
PubChem CID56507494
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name(Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
SMILESCC(NC(=O)/C=C(/c1ccccc1)C(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16F3NO3/c1-12(14-7-8-16-17(9-14)26-11-25-16)23-18(24)10-15(19(20,21)22)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,23,24)/b15-10-
InChIKeyVFBMRRWHZHAZCP-GDNBJRDFSA-N
XLogP4.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide
CID 113220566
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 71685222
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 26111659
(E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide
CID 20744362
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
(E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid
CID 60941138
3-(2-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 55360438
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide
CID 18133869

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The IUPAC name of (Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide (CID 56507494) is (Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide.
What is the SMILES notation for (Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The canonical SMILES for (Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide is CC(NC(=O)/C=C(/c1ccccc1)C(F)(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The InChIKey is VFBMRRWHZHAZCP-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-12(14-7-8-16-17(9-14)26-11-25-16)23-18(24)10-15(19(20,21)22)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,23,24)/b15-10-.
What are the key properties of (Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
(Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide has a molecular weight of 363.34 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide is sourced from PubChem (CID 56507494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).