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

C17H9Cl2F6NO — CID 18863156

IUPAC(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H9Cl2F6NO/c18-13-5-1-9(7-12(13)17(23,24)25)2-6-15(27)26-10-3-4-11(14(19)8-10)16(20,21)22/h1-8H,(H,26,27)/b6-2+
InChIKeyCWSXQTIUFBEFNM-QHHAFSJGSA-N
MW428.16 g/mol
LogP6.68
Rot. Bonds3

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

(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 18863156) has the molecular formula C17H9Cl2F6NO and a molecular weight of 428.16 g/mol. Its IUPAC name is (E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID18863156
Molecular FormulaC17H9Cl2F6NO
Molecular Weight428.16 g/mol
Exact Mass427.00
IUPAC Name(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H9Cl2F6NO/c18-13-5-1-9(7-12(13)17(23,24)25)2-6-15(27)26-10-3-4-11(14(19)8-10)16(20,21)22/h1-8H,(H,26,27)/b6-2+
InChIKeyCWSXQTIUFBEFNM-QHHAFSJGSA-N
XLogP6.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.16
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide
CID 46693652
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide
CID 46584642
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151
N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 76617213
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
CID 24684310
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 886533
(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide
CID 136696067
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide (CID 18863156) is (E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of (E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is CWSXQTIUFBEFNM-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H9Cl2F6NO/c18-13-5-1-9(7-12(13)17(23,24)25)2-6-15(27)26-10-3-4-11(14(19)8-10)16(20,21)22/h1-8H,(H,26,27)/b6-2+.
What are the key properties of (E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 428.16 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 18863156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).