3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride

C14H20Cl2FNO — CID 154791786

IUPAC3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride
SMILESCl.FCCCN1CCC(Oc2ccc(CCl)cc2)C1
InChIInChI=1S/C14H19ClFNO.ClH/c15-10-12-2-4-13(5-3-12)18-14-6-9-17(11-14)8-1-7-16;/h2-5,14H,1,6-11H2;1H
InChIKeyWYNOLOHIPXCRET-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.66
Rot. Bonds6

About 3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride

3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride (PubChem CID 154791786) has the molecular formula C14H20Cl2FNO and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride
PubChem CID154791786
Molecular FormulaC14H20Cl2FNO
Molecular Weight308.22 g/mol
Exact Mass307.09
IUPAC Name3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride
SMILESCl.FCCCN1CCC(Oc2ccc(CCl)cc2)C1
InChIInChI=1S/C14H19ClFNO.ClH/c15-10-12-2-4-13(5-3-12)18-14-6-9-17(11-14)8-1-7-16;/h2-5,14H,1,6-11H2;1H
InChIKeyWYNOLOHIPXCRET-UHFFFAOYSA-N
XLogP3.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.66
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

(3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine
CID 154703687
4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxybenzoyl chloride
CID 134520891
5-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyridine-2-carbaldehyde
CID 174210863
4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol
CID 139408666
3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine
CID 134521046
2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-5-iodopyridine
CID 134521069
5-bromo-2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidine
CID 134521035
[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite
CID 170286607
[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
CID 166841466
1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
CID 174110254
5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 137448460
[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methanamine
CID 117052585

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride?
The IUPAC name of 3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride (CID 154791786) is 3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride.
What is the SMILES notation for 3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride?
The canonical SMILES for 3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride is Cl.FCCCN1CCC(Oc2ccc(CCl)cc2)C1.
What is the InChIKey of 3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride?
The InChIKey is WYNOLOHIPXCRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO.ClH/c15-10-12-2-4-13(5-3-12)18-14-6-9-17(11-14)8-1-7-16;/h2-5,14H,1,6-11H2;1H.
What are the key properties of 3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride?
3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride has a molecular weight of 308.22 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride is sourced from PubChem (CID 154791786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).