3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide

C20H19ClF3NO2 — CID 4992698

IUPAC3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCCOc1ccccc1C=CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H19ClF3NO2/c1-2-3-12-27-18-7-5-4-6-14(18)8-11-19(26)25-15-9-10-17(21)16(13-15)20(22,23)24/h4-11,13H,2-3,12H2,1H3,(H,25,26)
InChIKeyFRSKPFZOQQQZRH-UHFFFAOYSA-N
MW397.82 g/mol
LogP6.19
Rot. Bonds7

About 3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide

3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 4992698) has the molecular formula C20H19ClF3NO2 and a molecular weight of 397.82 g/mol. Its IUPAC name is 3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID4992698
Molecular FormulaC20H19ClF3NO2
Molecular Weight397.82 g/mol
Exact Mass397.11
IUPAC Name3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCCOc1ccccc1C=CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H19ClF3NO2/c1-2-3-12-27-18-7-5-4-6-14(18)8-11-19(26)25-15-9-10-17(21)16(13-15)20(22,23)24/h4-11,13H,2-3,12H2,1H3,(H,25,26)
InChIKeyFRSKPFZOQQQZRH-UHFFFAOYSA-N
XLogP6.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.82
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 5182616
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
N-(3,5-dichlorophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4278421
N-(2-butoxyphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4081938
3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5000698
N-(3-fluorophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4278423
3-(2-ethoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 3562949
(E)-N-(4-bromo-2-fluorophenyl)-3-(2-butoxyphenyl)prop-2-enamide
CID 53267575
(E)-N-(3,4-difluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 9165751
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide
CID 729859
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 886533
butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate
CID 108514543

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide (CID 4992698) is 3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide is CCCCOc1ccccc1C=CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is FRSKPFZOQQQZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO2/c1-2-3-12-27-18-7-5-4-6-14(18)8-11-19(26)25-15-9-10-17(21)16(13-15)20(22,23)24/h4-11,13H,2-3,12H2,1H3,(H,25,26).
What are the key properties of 3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide?
3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 397.82 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 4992698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).