1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine

C30H25ClF3NO — CID 68906138

IUPAC1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine
SMILESFC(F)(F)c1ccccc1C(OC1CN(C(c2ccccc2)c2ccccc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C30H25ClF3NO/c31-24-17-15-23(16-18-24)29(26-13-7-8-14-27(26)30(32,33)34)36-25-19-35(20-25)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,25,28-29H,19-20H2
InChIKeyRSRIDOWDYQZVDN-UHFFFAOYSA-N
MW507.98 g/mol
LogP7.94
Rot. Bonds7

About 1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine

1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine (PubChem CID 68906138) has the molecular formula C30H25ClF3NO and a molecular weight of 507.98 g/mol. Its IUPAC name is 1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine.

Molecular Properties

Compound Name1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine
PubChem CID68906138
Molecular FormulaC30H25ClF3NO
Molecular Weight507.98 g/mol
Exact Mass507.16
IUPAC Name1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine
SMILESFC(F)(F)c1ccccc1C(OC1CN(C(c2ccccc2)c2ccccc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C30H25ClF3NO/c31-24-17-15-23(16-18-24)29(26-13-7-8-14-27(26)30(32,33)34)36-25-19-35(20-25)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,25,28-29H,19-20H2
InChIKeyRSRIDOWDYQZVDN-UHFFFAOYSA-N
XLogP7.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.98
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine?
The IUPAC name of 1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine (CID 68906138) is 1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine.
What is the SMILES notation for 1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine?
The canonical SMILES for 1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine is FC(F)(F)c1ccccc1C(OC1CN(C(c2ccccc2)c2ccccc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine?
The InChIKey is RSRIDOWDYQZVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3NO/c31-24-17-15-23(16-18-24)29(26-13-7-8-14-27(26)30(32,33)34)36-25-19-35(20-25)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,25,28-29H,19-20H2.
What are the key properties of 1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine?
1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine has a molecular weight of 507.98 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine is sourced from PubChem (CID 68906138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).