3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one

C16H14Cl2F3N2O- — CID 161027016

IUPAC3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one
SMILESFC(F)(F)c1cccc(-n2[c-]c(Cl)c(CCl)c2)c1.O=C1CCCN1
InChIInChI=1S/C12H7Cl2F3N.C4H7NO/c13-5-8-6-18(7-11(8)14)10-3-1-2-9(4-10)12(15,16)17;6-4-2-1-3-5-4/h1-4,6H,5H2;1-3H2,(H,5,6)/q-1;
InChIKeyTZCPROJDURAMFU-UHFFFAOYSA-N
MW378.20 g/mol
LogP4.58
Rot. Bonds2

About 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one (PubChem CID 161027016) has the molecular formula C16H14Cl2F3N2O- and a molecular weight of 378.20 g/mol. Its IUPAC name is 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one
PubChem CID161027016
Molecular FormulaC16H14Cl2F3N2O-
Molecular Weight378.20 g/mol
Exact Mass377.04
IUPAC Name3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one
SMILESFC(F)(F)c1cccc(-n2[c-]c(Cl)c(CCl)c2)c1.O=C1CCCN1
InChIInChI=1S/C12H7Cl2F3N.C4H7NO/c13-5-8-6-18(7-11(8)14)10-3-1-2-9(4-10)12(15,16)17;6-4-2-1-3-5-4/h1-4,6H,5H2;1-3H2,(H,5,6)/q-1;
InChIKeyTZCPROJDURAMFU-UHFFFAOYSA-N
XLogP4.58
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one?
The IUPAC name of 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one (CID 161027016) is 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one.
What is the SMILES notation for 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one?
The canonical SMILES for 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one is FC(F)(F)c1cccc(-n2[c-]c(Cl)c(CCl)c2)c1.O=C1CCCN1.
What is the InChIKey of 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one?
The InChIKey is TZCPROJDURAMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N.C4H7NO/c13-5-8-6-18(7-11(8)14)10-3-1-2-9(4-10)12(15,16)17;6-4-2-1-3-5-4/h1-4,6H,5H2;1-3H2,(H,5,6)/q-1;.
What are the key properties of 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one?
3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one has a molecular weight of 378.20 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one is sourced from PubChem (CID 161027016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).