[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone

C13H14Cl3NO — CID 114801176

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCC(CCCl)C1
InChIInChI=1S/C13H14Cl3NO/c14-3-1-9-2-4-17(8-9)13(18)10-5-11(15)7-12(16)6-10/h5-7,9H,1-4,8H2
InChIKeyZIAPIWVIHHZRQQ-UHFFFAOYSA-N
MW306.62 g/mol
LogP4.08
Rot. Bonds3

About [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone (PubChem CID 114801176) has the molecular formula C13H14Cl3NO and a molecular weight of 306.62 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
PubChem CID114801176
Molecular FormulaC13H14Cl3NO
Molecular Weight306.62 g/mol
Exact Mass305.01
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCC(CCCl)C1
InChIInChI=1S/C13H14Cl3NO/c14-3-1-9-2-4-17(8-9)13(18)10-5-11(15)7-12(16)6-10/h5-7,9H,1-4,8H2
InChIKeyZIAPIWVIHHZRQQ-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.62
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-5-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 103826985
(3,5-dichlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372685
(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801097
(4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114103994
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098
(3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746304
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81323048
(3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801387
(4-amino-3,5-dichlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115869589
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 114801186
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 114801301
[3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 114801057

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone (CID 114801176) is [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone is O=C(c1cc(Cl)cc(Cl)c1)N1CCC(CCCl)C1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone?
The InChIKey is ZIAPIWVIHHZRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO/c14-3-1-9-2-4-17(8-9)13(18)10-5-11(15)7-12(16)6-10/h5-7,9H,1-4,8H2.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone has a molecular weight of 306.62 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone is sourced from PubChem (CID 114801176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).