1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine

C25H23ClF3NO2 — CID 91014421

IUPAC1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine
SMILESFC(F)(F)c1cccc(CCOc2ccc(Cl)cc2OC2CN(Cc3ccccc3)C2)c1
InChIInChI=1S/C25H23ClF3NO2/c26-21-9-10-23(31-12-11-18-7-4-8-20(13-18)25(27,28)29)24(14-21)32-22-16-30(17-22)15-19-5-2-1-3-6-19/h1-10,13-14,22H,11-12,15-17H2
InChIKeyPMDNQJCSPPHFMQ-UHFFFAOYSA-N
MW461.91 g/mol
LogP6.24
Rot. Bonds8

About 1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine

1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine (PubChem CID 91014421) has the molecular formula C25H23ClF3NO2 and a molecular weight of 461.91 g/mol. Its IUPAC name is 1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine.

Molecular Properties

Compound Name1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine
PubChem CID91014421
Molecular FormulaC25H23ClF3NO2
Molecular Weight461.91 g/mol
Exact Mass461.14
IUPAC Name1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine
SMILESFC(F)(F)c1cccc(CCOc2ccc(Cl)cc2OC2CN(Cc3ccccc3)C2)c1
InChIInChI=1S/C25H23ClF3NO2/c26-21-9-10-23(31-12-11-18-7-4-8-20(13-18)25(27,28)29)24(14-21)32-22-16-30(17-22)15-19-5-2-1-3-6-19/h1-10,13-14,22H,11-12,15-17H2
InChIKeyPMDNQJCSPPHFMQ-UHFFFAOYSA-N
XLogP6.24
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine
CID 46214973
3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine
CID 58405050
1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320253
1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol
CID 86226767
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
3-(5-chloro-2-phenylmethoxyphenoxy)azetidine
CID 58405156
1-tert-butyl-3-[5-chloro-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine
CID 58405210
(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
CID 70454092
2-[3-(trifluoromethyl)phenyl]ethyl hypochlorite
CID 70887141
4-phenoxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
CID 117068516
3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 75046355
(1S,5R)-3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 44542682

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine?
The IUPAC name of 1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine (CID 91014421) is 1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine.
What is the SMILES notation for 1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine?
The canonical SMILES for 1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine is FC(F)(F)c1cccc(CCOc2ccc(Cl)cc2OC2CN(Cc3ccccc3)C2)c1.
What is the InChIKey of 1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine?
The InChIKey is PMDNQJCSPPHFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO2/c26-21-9-10-23(31-12-11-18-7-4-8-20(13-18)25(27,28)29)24(14-21)32-22-16-30(17-22)15-19-5-2-1-3-6-19/h1-10,13-14,22H,11-12,15-17H2.
What are the key properties of 1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine?
1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine has a molecular weight of 461.91 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine is sourced from PubChem (CID 91014421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).