3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine

C12H15ClFNO — CID 63388157

IUPAC3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2CCC(Cl)C2)cc1F
InChIInChI=1S/C12H15ClFNO/c1-16-12-3-2-9(6-11(12)14)7-15-5-4-10(13)8-15/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyJOXQRYKDQRKDLY-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.65
Rot. Bonds3

About 3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine

3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine (PubChem CID 63388157) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
PubChem CID63388157
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2CCC(Cl)C2)cc1F
InChIInChI=1S/C12H15ClFNO/c1-16-12-3-2-9(6-11(12)14)7-15-5-4-10(13)8-15/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyJOXQRYKDQRKDLY-UHFFFAOYSA-N
XLogP2.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
CID 48940722
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845792
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 97314808
4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 51074764
2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxyethanamine
CID 82692295
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]acetamide
CID 171334193
5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916050
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine?
The IUPAC name of 3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine (CID 63388157) is 3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine is COc1ccc(CN2CCC(Cl)C2)cc1F.
What is the InChIKey of 3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine?
The InChIKey is JOXQRYKDQRKDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-16-12-3-2-9(6-11(12)14)7-15-5-4-10(13)8-15/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine?
3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine has a molecular weight of 243.71 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 63388157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).