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

C16H9ClF3IN2O3 — CID 3917482

IUPAC3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(I)cc1C(F)(F)F
InChIInChI=1S/C16H9ClF3IN2O3/c17-12-4-1-9(7-14(12)23(25)26)2-6-15(24)22-13-5-3-10(21)8-11(13)16(18,19)20/h1-8H,(H,22,24)
InChIKeyDYULYUYDYVHARP-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.52
Rot. Bonds4

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

3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 3917482) has the molecular formula C16H9ClF3IN2O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID3917482
Molecular FormulaC16H9ClF3IN2O3
Molecular Weight496.61 g/mol
Exact Mass495.93
IUPAC Name3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(I)cc1C(F)(F)F
InChIInChI=1S/C16H9ClF3IN2O3/c17-12-4-1-9(7-14(12)23(25)26)2-6-15(24)22-13-5-3-10(21)8-11(13)16(18,19)20/h1-8H,(H,22,24)
InChIKeyDYULYUYDYVHARP-UHFFFAOYSA-N
XLogP5.52
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 4512953
(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
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 98601374
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
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
4-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1336327
(E)-N-(2-fluoro-4-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550562

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide (CID 3917482) is 3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(I)cc1C(F)(F)F.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is DYULYUYDYVHARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3IN2O3/c17-12-4-1-9(7-14(12)23(25)26)2-6-15(24)22-13-5-3-10(21)8-11(13)16(18,19)20/h1-8H,(H,22,24).
What are the key properties of 3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide?
3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 496.61 g/mol, XLogP of 5.52, 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-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 3917482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).