(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide

C16H20ClF3N2O — CID 134016798

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide
SMILESCCN(CC)CCNC(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H20ClF3N2O/c1-3-22(4-2)10-9-21-15(23)8-6-12-5-7-14(17)13(11-12)16(18,19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,23)/b8-6+
InChIKeyQJWDHRDEDBMBGJ-SOFGYWHQSA-N
MW348.80 g/mol
LogP3.83
Rot. Bonds7

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide (PubChem CID 134016798) has the molecular formula C16H20ClF3N2O and a molecular weight of 348.80 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide
PubChem CID134016798
Molecular FormulaC16H20ClF3N2O
Molecular Weight348.80 g/mol
Exact Mass348.12
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide
SMILESCCN(CC)CCNC(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H20ClF3N2O/c1-3-22(4-2)10-9-21-15(23)8-6-12-5-7-14(17)13(11-12)16(18,19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,23)/b8-6+
InChIKeyQJWDHRDEDBMBGJ-SOFGYWHQSA-N
XLogP3.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783054
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide
CID 111429005
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide
CID 78905953
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 46673519
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
CID 72690415
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide
CID 46584642
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide
CID 46693652
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide
CID 123973637
3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide
CID 78774034

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide (CID 134016798) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide is CCN(CC)CCNC(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide?
The InChIKey is QJWDHRDEDBMBGJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H20ClF3N2O/c1-3-22(4-2)10-9-21-15(23)8-6-12-5-7-14(17)13(11-12)16(18,19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,23)/b8-6+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide has a molecular weight of 348.80 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 134016798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).