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

C14H19ClFNO — CID 154703687

IUPAC(3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine
SMILESFCCCN1CC[C@H](Oc2ccc(CCl)cc2)C1
InChIInChI=1S/C14H19ClFNO/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/t14-/m0/s1
InChIKeyQOYJXCNBBBCHGL-AWEZNQCLSA-N
MW271.76 g/mol
LogP3.24
Rot. Bonds6

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

(3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine (PubChem CID 154703687) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is (3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine
PubChem CID154703687
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name(3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine
SMILESFCCCN1CC[C@H](Oc2ccc(CCl)cc2)C1
InChIInChI=1S/C14H19ClFNO/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/t14-/m0/s1
InChIKeyQOYJXCNBBBCHGL-AWEZNQCLSA-N
XLogP3.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.24
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

3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine;hydrochloride
CID 154791786
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 (3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine?
The IUPAC name of (3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine (CID 154703687) is (3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine.
What is the SMILES notation for (3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine?
The canonical SMILES for (3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine is FCCCN1CC[C@H](Oc2ccc(CCl)cc2)C1.
What is the InChIKey of (3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine?
The InChIKey is QOYJXCNBBBCHGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19ClFNO/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/t14-/m0/s1.
What are the key properties of (3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine?
(3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine has a molecular weight of 271.76 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine is sourced from PubChem (CID 154703687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).