(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide

C17H13ClF3NO2 — CID 1360706

IUPAC(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C17H13ClF3NO2/c1-24-13-6-2-11(3-7-13)4-9-16(23)22-15-10-12(17(19,20)21)5-8-14(15)18/h2-10H,1H3,(H,22,23)/b9-4+
InChIKeyCSUFPIVULXWNOK-RUDMXATFSA-N
MW355.74 g/mol
LogP5.02
Rot. Bonds4

About (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 1360706) has the molecular formula C17H13ClF3NO2 and a molecular weight of 355.74 g/mol. Its IUPAC name is (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID1360706
Molecular FormulaC17H13ClF3NO2
Molecular Weight355.74 g/mol
Exact Mass355.06
IUPAC Name(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C17H13ClF3NO2/c1-24-13-6-2-11(3-7-13)4-9-16(23)22-15-10-12(17(19,20)21)5-8-14(15)18/h2-10H,1H3,(H,22,23)/b9-4+
InChIKeyCSUFPIVULXWNOK-RUDMXATFSA-N
XLogP5.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.74
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 1360706) is (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is CSUFPIVULXWNOK-RUDMXATFSA-N. The full InChI is InChI=1S/C17H13ClF3NO2/c1-24-13-6-2-11(3-7-13)4-9-16(23)22-15-10-12(17(19,20)21)5-8-14(15)18/h2-10H,1H3,(H,22,23)/b9-4+.
What are the key properties of (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 355.74 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1360706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).