(3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone

C17H24Cl2FNO — CID 71251723

IUPAC(3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
SMILESCC(C)(C)CCC1(C(=O)C2=CC(F)(Cl)C=C(Cl)C2)CCNC1
InChIInChI=1S/C17H24Cl2FNO/c1-15(2,3)4-5-16(6-7-21-11-16)14(22)12-8-13(18)10-17(19,20)9-12/h9-10,21H,4-8,11H2,1-3H3
InChIKeyJJLKUYNYNMWXKL-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.72
Rot. Bonds4

About (3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone

(3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone (PubChem CID 71251723) has the molecular formula C17H24Cl2FNO and a molecular weight of 348.29 g/mol. Its IUPAC name is (3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
PubChem CID71251723
Molecular FormulaC17H24Cl2FNO
Molecular Weight348.29 g/mol
Exact Mass347.12
IUPAC Name(3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
SMILESCC(C)(C)CCC1(C(=O)C2=CC(F)(Cl)C=C(Cl)C2)CCNC1
InChIInChI=1S/C17H24Cl2FNO/c1-15(2,3)4-5-16(6-7-21-11-16)14(22)12-8-13(18)10-17(19,20)9-12/h9-10,21H,4-8,11H2,1-3H3
InChIKeyJJLKUYNYNMWXKL-UHFFFAOYSA-N
XLogP4.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
The IUPAC name of (3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone (CID 71251723) is (3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone is CC(C)(C)CCC1(C(=O)C2=CC(F)(Cl)C=C(Cl)C2)CCNC1.
What is the InChIKey of (3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
The InChIKey is JJLKUYNYNMWXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2FNO/c1-15(2,3)4-5-16(6-7-21-11-16)14(22)12-8-13(18)10-17(19,20)9-12/h9-10,21H,4-8,11H2,1-3H3.
What are the key properties of (3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
(3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone has a molecular weight of 348.29 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-3-fluorocyclohexa-1,4-dien-1-yl)-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 71251723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).