1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one

C19H17ClF3N3O3 — CID 46405123

IUPAC1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccccc1CNc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClF3N3O3/c20-15-9-16(17(26(28)29)8-14(15)19(21,22)23)24-10-12-4-1-2-5-13(12)11-25-7-3-6-18(25)27/h1-2,4-5,8-9,24H,3,6-7,10-11H2
InChIKeyQSYOGHQBIQKELJ-UHFFFAOYSA-N
MW427.81 g/mol
LogP5.00
Rot. Bonds6

About 1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one

1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 46405123) has the molecular formula C19H17ClF3N3O3 and a molecular weight of 427.81 g/mol. Its IUPAC name is 1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID46405123
Molecular FormulaC19H17ClF3N3O3
Molecular Weight427.81 g/mol
Exact Mass427.09
IUPAC Name1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccccc1CNc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClF3N3O3/c20-15-9-16(17(26(28)29)8-14(15)19(21,22)23)24-10-12-4-1-2-5-13(12)11-25-7-3-6-18(25)27/h1-2,4-5,8-9,24H,3,6-7,10-11H2
InChIKeyQSYOGHQBIQKELJ-UHFFFAOYSA-N
XLogP5.00
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.81
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one (CID 46405123) is 1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1ccccc1CNc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is QSYOGHQBIQKELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3/c20-15-9-16(17(26(28)29)8-14(15)19(21,22)23)24-10-12-4-1-2-5-13(12)11-25-7-3-6-18(25)27/h1-2,4-5,8-9,24H,3,6-7,10-11H2.
What are the key properties of 1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one?
1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 427.81 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 46405123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).