(2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone

C18H16ClF2NO2 — CID 50747398

IUPAC(2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C18H16ClF2NO2/c1-24-12-6-4-11(5-7-12)17-3-2-8-22(17)18(23)13-9-15(20)16(21)10-14(13)19/h4-7,9-10,17H,2-3,8H2,1H3
InChIKeyWEFWYAPKPCFVQW-UHFFFAOYSA-N
MW351.78 g/mol
LogP4.60
Rot. Bonds3

About (2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone

(2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 50747398) has the molecular formula C18H16ClF2NO2 and a molecular weight of 351.78 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID50747398
Molecular FormulaC18H16ClF2NO2
Molecular Weight351.78 g/mol
Exact Mass351.08
IUPAC Name(2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C18H16ClF2NO2/c1-24-12-6-4-11(5-7-12)17-3-2-8-22(17)18(23)13-9-15(20)16(21)10-14(13)19/h4-7,9-10,17H,2-3,8H2,1H3
InChIKeyWEFWYAPKPCFVQW-UHFFFAOYSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (CID 50747398) is (2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc(C2CCCN2C(=O)c2cc(F)c(F)cc2Cl)cc1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is WEFWYAPKPCFVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO2/c1-24-12-6-4-11(5-7-12)17-3-2-8-22(17)18(23)13-9-15(20)16(21)10-14(13)19/h4-7,9-10,17H,2-3,8H2,1H3.
What are the key properties of (2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
(2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 351.78 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 50747398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).