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

C16H9Cl2F3N2O3 — CID 4512953

IUPAC3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H9Cl2F3N2O3/c17-10-3-5-13(11(8-10)16(19,20)21)22-15(24)6-2-9-1-4-12(18)14(7-9)23(25)26/h1-8H,(H,22,24)
InChIKeyYGRIBMWYUMLCEE-UHFFFAOYSA-N
MW405.16 g/mol
LogP5.57
Rot. Bonds4

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

3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 4512953) has the molecular formula C16H9Cl2F3N2O3 and a molecular weight of 405.16 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID4512953
Molecular FormulaC16H9Cl2F3N2O3
Molecular Weight405.16 g/mol
Exact Mass403.99
IUPAC Name3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H9Cl2F3N2O3/c17-10-3-5-13(11(8-10)16(19,20)21)22-15(24)6-2-9-1-4-12(18)14(7-9)23(25)26/h1-8H,(H,22,24)
InChIKeyYGRIBMWYUMLCEE-UHFFFAOYSA-N
XLogP5.57
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.16
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 3917482
4-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1336327
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327874
N-(2-benzoyl-4-chlorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 4512617
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 18863144
(E)-N-(3-chloro-2-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26309297
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 6293145
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 21213207
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3744074
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550557

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide (CID 4512953) is 3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is YGRIBMWYUMLCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3N2O3/c17-10-3-5-13(11(8-10)16(19,20)21)22-15(24)6-2-9-1-4-12(18)14(7-9)23(25)26/h1-8H,(H,22,24).
What are the key properties of 3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide?
3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 405.16 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 4512953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).