3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride

C17H18Cl2FNO — CID 71515548

IUPAC3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride
SMILESCc1ccccc1O[C@H](c1ccc(Cl)c(F)c1)C1CNC1.Cl
InChIInChI=1S/C17H17ClFNO.ClH/c1-11-4-2-3-5-16(11)21-17(13-9-20-10-13)12-6-7-14(18)15(19)8-12;/h2-8,13,17,20H,9-10H2,1H3;1H/t17-;/m1./s1
InChIKeyXKCZPNFBMBHEBS-UNTBIKODSA-N
MW342.24 g/mol
LogP4.55
Rot. Bonds4

About 3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride

3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride (PubChem CID 71515548) has the molecular formula C17H18Cl2FNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride.

Molecular Properties

Compound Name3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride
PubChem CID71515548
Molecular FormulaC17H18Cl2FNO
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride
SMILESCc1ccccc1O[C@H](c1ccc(Cl)c(F)c1)C1CNC1.Cl
InChIInChI=1S/C17H17ClFNO.ClH/c1-11-4-2-3-5-16(11)21-17(13-9-20-10-13)12-6-7-14(18)15(19)8-12;/h2-8,13,17,20H,9-10H2,1H3;1H/t17-;/m1./s1
InChIKeyXKCZPNFBMBHEBS-UNTBIKODSA-N
XLogP4.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(R)-(4-chloro-3-fluorophenyl)-[2-(trifluoromethoxy)phenoxy]methyl]azetidine
CID 71515688
3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride
CID 71515544
3-[(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine
CID 78094255
3-[(R)-(4-chloro-3-fluorophenyl)-(3-chlorophenoxy)methyl]azetidine;hydrochloride
CID 71515620
3-[(S)-(4-chloro-3-fluorophenyl)-ethoxymethyl]azetidine
CID 71516473
3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride
CID 90217797
3-[(3-chloro-4-fluorophenyl)-(4-chlorophenoxy)methyl]azetidine
CID 90217872
(3S)-3-[(R)-(2-methylphenoxy)-phenylmethyl]pyrrolidine
CID 71562371
3-[2-(4-chloro-3-fluorophenyl)-2-(2-fluorophenoxy)ethyl]azetidine
CID 118706538
3-[(R)-(3,4-dichlorophenyl)-(3-methylphenoxy)methyl]azetidine
CID 71516269
3-[(3,4-dichlorophenoxy)-(3,4-dichlorophenyl)methyl]azetidine
CID 78094523
3-[(R)-(3,4-dichlorophenyl)-phenylmethoxymethyl]azetidine
CID 71516267

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride?
The IUPAC name of 3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride (CID 71515548) is 3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride.
What is the SMILES notation for 3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride?
The canonical SMILES for 3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride is Cc1ccccc1O[C@H](c1ccc(Cl)c(F)c1)C1CNC1.Cl.
What is the InChIKey of 3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride?
The InChIKey is XKCZPNFBMBHEBS-UNTBIKODSA-N. The full InChI is InChI=1S/C17H17ClFNO.ClH/c1-11-4-2-3-5-16(11)21-17(13-9-20-10-13)12-6-7-14(18)15(19)8-12;/h2-8,13,17,20H,9-10H2,1H3;1H/t17-;/m1./s1.
What are the key properties of 3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride?
3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride has a molecular weight of 342.24 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride is sourced from PubChem (CID 71515548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).