(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone

C13H15BrClNO — CID 114801097

IUPAC(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC(CCCl)C1
InChIInChI=1S/C13H15BrClNO/c14-12-3-1-11(2-4-12)13(17)16-8-6-10(9-16)5-7-15/h1-4,10H,5-9H2
InChIKeyXCSRXASNYUZZMY-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.54
Rot. Bonds3

About (4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone

(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone (PubChem CID 114801097) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is (4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
PubChem CID114801097
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC(CCCl)C1
InChIInChI=1S/C13H15BrClNO/c14-12-3-1-11(2-4-12)13(17)16-8-6-10(9-16)5-7-15/h1-4,10H,5-9H2
InChIKeyXCSRXASNYUZZMY-UHFFFAOYSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 53.54
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

(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396170
(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-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 114018695
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176
[3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 114801057
[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80678679
[3-(2-aminoethyl)piperidin-1-yl]-(4-bromophenyl)methanone;hydrochloride
CID 120727628
4-(3-propylpyrrolidine-1-carbonyl)benzoic acid
CID 112700698
(3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801387
(3-bromothiophen-2-yl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801052
[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80661392

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone (CID 114801097) is (4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(Br)cc1)N1CCC(CCCl)C1.
What is the InChIKey of (4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone?
The InChIKey is XCSRXASNYUZZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c14-12-3-1-11(2-4-12)13(17)16-8-6-10(9-16)5-7-15/h1-4,10H,5-9H2.
What are the key properties of (4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone?
(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone has a molecular weight of 316.63 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 114801097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).