1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine

C18H19ClFNO — CID 67402567

IUPAC1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine
SMILESCOC1(c2cccc(Cl)c2F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H19ClFNO/c1-22-18(15-8-5-9-16(19)17(15)20)10-11-21(13-18)12-14-6-3-2-4-7-14/h2-9H,10-13H2,1H3
InChIKeyNDCVHLJCZXOBOP-UHFFFAOYSA-N
MW319.81 g/mol
LogP4.23
Rot. Bonds4

About 1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine

1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine (PubChem CID 67402567) has the molecular formula C18H19ClFNO and a molecular weight of 319.81 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine
PubChem CID67402567
Molecular FormulaC18H19ClFNO
Molecular Weight319.81 g/mol
Exact Mass319.11
IUPAC Name1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine
SMILESCOC1(c2cccc(Cl)c2F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H19ClFNO/c1-22-18(15-8-5-9-16(19)17(15)20)10-11-21(13-18)12-14-6-3-2-4-7-14/h2-9H,10-13H2,1H3
InChIKeyNDCVHLJCZXOBOP-UHFFFAOYSA-N
XLogP4.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-((4-Chlorophenyl)phenylmethoxy)-1-methylpyrrolidine
CID 201848
2-(3-Chlorophenyl)-3-methyl-1,3-oxazolidine
CID 3045620
Pyrrolidine, 3-(p-chloro-alpha-phenylbenzyloxy)-1-butyl-
CID 3025318
Pyrrolidine, 1-benzyl-3-(p-chloro-alpha-phenylbenzyloxy)-
CID 3025248
Pyrrolidine, 1-(2-(alpha-(p-chlorophenyl)-alpha-methylbenzyloxy)ethyl)-
CID 3025359
4-Benzyl-2-(4-chlorophenyl)-2-methylmorpholine--hydrogen chloride (1/1)
CID 3066038
4-Benzyl-2-(4-chlorophenyl)-2-ethylmorpholine--hydrogen chloride (1/1)
CID 3066048
4-[(4-Chlorophenyl)methyl]-2,2-dimethyl-6,6-diphenylmorpholine
CID 12283003
(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-[(2-methylphenyl)methoxy]piperidine
CID 168275341
1-Benzyl-3-(3,5-difluorophenyl)-3-methoxypyrrolidine
CID 19935849
3-(3-Chloro-2-fluorophenyl)-3-methoxypyrrolidine
CID 46196348
1-Butyl-3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine
CID 46207754

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine?
The IUPAC name of 1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine (CID 67402567) is 1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine.
What is the SMILES notation for 1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine?
The canonical SMILES for 1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine is COC1(c2cccc(Cl)c2F)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine?
The InChIKey is NDCVHLJCZXOBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO/c1-22-18(15-8-5-9-16(19)17(15)20)10-11-21(13-18)12-14-6-3-2-4-7-14/h2-9H,10-13H2,1H3.
What are the key properties of 1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine?
1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine has a molecular weight of 319.81 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine is sourced from PubChem (CID 67402567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).