3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine

C6H6Cl2F5NO — CID 155797003

IUPAC3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine
SMILESFF.O=C1NCC(CCl)C1(Cl)C(F)(F)F
InChIInChI=1S/C6H6Cl2F3NO.F2/c7-1-3-2-12-4(13)5(3,8)6(9,10)11;1-2/h3H,1-2H2,(H,12,13);
InChIKeyKRYZPRDHGALTDG-UHFFFAOYSA-N
MW274.02 g/mol
LogP2.35
Rot. Bonds1

About 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine

3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine (PubChem CID 155797003) has the molecular formula C6H6Cl2F5NO and a molecular weight of 274.02 g/mol. Its IUPAC name is 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine.

Molecular Properties

Compound Name3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine
PubChem CID155797003
Molecular FormulaC6H6Cl2F5NO
Molecular Weight274.02 g/mol
Exact Mass272.97
IUPAC Name3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine
SMILESFF.O=C1NCC(CCl)C1(Cl)C(F)(F)F
InChIInChI=1S/C6H6Cl2F3NO.F2/c7-1-3-2-12-4(13)5(3,8)6(9,10)11;1-2/h3H,1-2H2,(H,12,13);
InChIKeyKRYZPRDHGALTDG-UHFFFAOYSA-N
XLogP2.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.02
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine?
The IUPAC name of 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine (CID 155797003) is 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine.
What is the SMILES notation for 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine?
The canonical SMILES for 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine is FF.O=C1NCC(CCl)C1(Cl)C(F)(F)F.
What is the InChIKey of 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine?
The InChIKey is KRYZPRDHGALTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2F3NO.F2/c7-1-3-2-12-4(13)5(3,8)6(9,10)11;1-2/h3H,1-2H2,(H,12,13);.
What are the key properties of 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine?
3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine has a molecular weight of 274.02 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine is sourced from PubChem (CID 155797003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).