3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride

C14H25Cl3F4N2O2 — CID 175192233

IUPAC3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride
SMILESCl.Cl.FC(F)(CCl)CCOC1CNC1.FC1(F)CC(OC2CNC2)C1
InChIInChI=1S/C7H12ClF2NO.C7H11F2NO.2ClH/c8-5-7(9,10)1-2-12-6-3-11-4-6;8-7(9)1-5(2-7)11-6-3-10-4-6;;/h6,11H,1-5H2;5-6,10H,1-4H2;2*1H
InChIKeyMTEHONNRKHWOEJ-UHFFFAOYSA-N
MW435.72 g/mol
LogP2.86
Rot. Bonds7

About 3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride

3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride (PubChem CID 175192233) has the molecular formula C14H25Cl3F4N2O2 and a molecular weight of 435.72 g/mol. Its IUPAC name is 3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride.

Molecular Properties

Compound Name3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride
PubChem CID175192233
Molecular FormulaC14H25Cl3F4N2O2
Molecular Weight435.72 g/mol
Exact Mass434.09
IUPAC Name3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride
SMILESCl.Cl.FC(F)(CCl)CCOC1CNC1.FC1(F)CC(OC2CNC2)C1
InChIInChI=1S/C7H12ClF2NO.C7H11F2NO.2ClH/c8-5-7(9,10)1-2-12-6-3-11-4-6;8-7(9)1-5(2-7)11-6-3-10-4-6;;/h6,11H,1-5H2;5-6,10H,1-4H2;2*1H
InChIKeyMTEHONNRKHWOEJ-UHFFFAOYSA-N
XLogP2.86
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.72
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3,3-difluorobutoxy)azetidine
CID 175192234
3-[2-(trifluoromethylsulfonyl)ethoxy]azetidine
CID 165499881
(3R)-3-(3,3,3-trifluoropropoxy)pyrrolidine
CID 82955468
3-(4-fluorobutoxy)azetidine
CID 130549464
3-ethoxyazetidine
CID 22507733
3-(2-methylpropoxy)azetidine;hydrochloride
CID 67154547
3-(2-cyclobutyloxyethoxy)azetidine
CID 165492875
3-(azetidin-3-yloxy)propanenitrile;hydrochloride
CID 170627171
3-(6-methylheptoxy)azetidine
CID 165499663
4-(3,3,3-trifluoropropoxy)piperidine;hydrochloride
CID 86775442
3-[2-[4-(trifluoromethyl)phenyl]ethoxy]azetidine
CID 115070494
3-(azetidin-3-yloxy)-1,1,1-trifluoropropan-2-ol
CID 106939889

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride?
The IUPAC name of 3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride (CID 175192233) is 3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride.
What is the SMILES notation for 3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride?
The canonical SMILES for 3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride is Cl.Cl.FC(F)(CCl)CCOC1CNC1.FC1(F)CC(OC2CNC2)C1.
What is the InChIKey of 3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride?
The InChIKey is MTEHONNRKHWOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF2NO.C7H11F2NO.2ClH/c8-5-7(9,10)1-2-12-6-3-11-4-6;8-7(9)1-5(2-7)11-6-3-10-4-6;;/h6,11H,1-5H2;5-6,10H,1-4H2;2*1H.
What are the key properties of 3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride?
3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride has a molecular weight of 435.72 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,3-difluorobutoxy)azetidine;3-(3,3-difluorocyclobutyl)oxyazetidine;dihydrochloride is sourced from PubChem (CID 175192233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).