(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one

C17H10Cl2F3NO3 — CID 68519479

IUPAC(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H10Cl2F3NO3/c1-9-2-3-10(6-15(9)23(25)26)16(24)8-14(17(20,21)22)11-4-12(18)7-13(19)5-11/h2-8H,1H3/b14-8+
InChIKeyDMYFOBACSYWLHQ-RIYZIHGNSA-N
MW404.17 g/mol
LogP6.04
Rot. Bonds4

About (E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one

(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one (PubChem CID 68519479) has the molecular formula C17H10Cl2F3NO3 and a molecular weight of 404.17 g/mol. Its IUPAC name is (E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one
PubChem CID68519479
Molecular FormulaC17H10Cl2F3NO3
Molecular Weight404.17 g/mol
Exact Mass403.00
IUPAC Name(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H10Cl2F3NO3/c1-9-2-3-10(6-15(9)23(25)26)16(24)8-14(17(20,21)22)11-4-12(18)7-13(19)5-11/h2-8H,1H3/b14-8+
InChIKeyDMYFOBACSYWLHQ-RIYZIHGNSA-N
XLogP6.04
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 56.04
H-Bond Donors ≤ 50
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

1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86648068
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3977798
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
ethane;4-methyl-3-nitrobenzamide
CID 143806264
N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337984
(2-chloro-5-fluorophenyl)-(4-methyl-3-nitrophenyl)methanone
CID 177201657
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one (CID 68519479) is (E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one is Cc1ccc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one?
The InChIKey is DMYFOBACSYWLHQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H10Cl2F3NO3/c1-9-2-3-10(6-15(9)23(25)26)16(24)8-14(17(20,21)22)11-4-12(18)7-13(19)5-11/h2-8H,1H3/b14-8+.
What are the key properties of (E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one?
(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one has a molecular weight of 404.17 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one is sourced from PubChem (CID 68519479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).