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

C16H15Cl2F2NO — CID 71515544

IUPAC3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride
SMILESCl.Fc1ccc(O[C@H](c2ccc(Cl)c(F)c2)C2CNC2)cc1
InChIInChI=1S/C16H14ClF2NO.ClH/c17-14-6-1-10(7-15(14)19)16(11-8-20-9-11)21-13-4-2-12(18)3-5-13;/h1-7,11,16,20H,8-9H2;1H/t16-;/m1./s1
InChIKeyZVCCYHGEZXXZCR-PKLMIRHRSA-N
MW346.20 g/mol
LogP4.38
Rot. Bonds4

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

3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride (PubChem CID 71515544) has the molecular formula C16H15Cl2F2NO and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride.

Molecular Properties

Compound Name3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride
PubChem CID71515544
Molecular FormulaC16H15Cl2F2NO
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride
SMILESCl.Fc1ccc(O[C@H](c2ccc(Cl)c(F)c2)C2CNC2)cc1
InChIInChI=1S/C16H14ClF2NO.ClH/c17-14-6-1-10(7-15(14)19)16(11-8-20-9-11)21-13-4-2-12(18)3-5-13;/h1-7,11,16,20H,8-9H2;1H/t16-;/m1./s1
InChIKeyZVCCYHGEZXXZCR-PKLMIRHRSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-[(3-chloro-4-fluorophenyl)-(4-chlorophenoxy)methyl]azetidine
CID 90217872
3-[(S)-(4-chloro-3-fluorophenyl)-(2-methylphenoxy)methyl]azetidine;hydrochloride
CID 71515548
3-[(3-chloro-4-fluorophenyl)-(4-methylphenoxy)methyl]azetidine;hydrochloride
CID 90217797
3-[(R)-(4-chloro-3-fluorophenyl)-[2-(trifluoromethoxy)phenoxy]methyl]azetidine
CID 71515688
3-[(3,4-dichlorophenoxy)-(3,4-dichlorophenyl)methyl]azetidine
CID 78094523
3-[(S)-(4-chloro-3-fluorophenyl)-ethoxymethyl]azetidine
CID 71516473
3-[(R)-(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]azetidine
CID 71516398
3-[(R)-(3,4-dichlorophenyl)-(3-methylphenoxy)methyl]azetidine
CID 71516269
3-[2-(4-chloro-3-fluorophenyl)-2-(2-fluorophenoxy)ethyl]azetidine
CID 118706538
3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine;hydrochloride
CID 86722613

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride?
The IUPAC name of 3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride (CID 71515544) is 3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride.
What is the SMILES notation for 3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride?
The canonical SMILES for 3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride is Cl.Fc1ccc(O[C@H](c2ccc(Cl)c(F)c2)C2CNC2)cc1.
What is the InChIKey of 3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride?
The InChIKey is ZVCCYHGEZXXZCR-PKLMIRHRSA-N. The full InChI is InChI=1S/C16H14ClF2NO.ClH/c17-14-6-1-10(7-15(14)19)16(11-8-20-9-11)21-13-4-2-12(18)3-5-13;/h1-7,11,16,20H,8-9H2;1H/t16-;/m1./s1.
What are the key properties of 3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride?
3-[(S)-(4-chloro-3-fluorophenyl)-(4-fluorophenoxy)methyl]azetidine;hydrochloride has a molecular weight of 346.20 g/mol, XLogP of 4.38, 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)-(4-fluorophenoxy)methyl]azetidine;hydrochloride is sourced from PubChem (CID 71515544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).