3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine

C17H16ClF4NO — CID 87890895

IUPAC3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine
SMILESFC1(Cl)C=CC(C(OC2CNC2)c2ccccc2)=C(C(F)(F)F)C1
InChIInChI=1S/C17H16ClF4NO/c18-16(19)7-6-13(14(8-16)17(20,21)22)15(24-12-9-23-10-12)11-4-2-1-3-5-11/h1-7,12,15,23H,8-10H2
InChIKeyALYJQEHCVZSFJD-UHFFFAOYSA-N
MW361.77 g/mol
LogP4.44
Rot. Bonds4

About 3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine

3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine (PubChem CID 87890895) has the molecular formula C17H16ClF4NO and a molecular weight of 361.77 g/mol. Its IUPAC name is 3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine.

Molecular Properties

Compound Name3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine
PubChem CID87890895
Molecular FormulaC17H16ClF4NO
Molecular Weight361.77 g/mol
Exact Mass361.09
IUPAC Name3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine
SMILESFC1(Cl)C=CC(C(OC2CNC2)c2ccccc2)=C(C(F)(F)F)C1
InChIInChI=1S/C17H16ClF4NO/c18-16(19)7-6-13(14(8-16)17(20,21)22)15(24-12-9-23-10-12)11-4-2-1-3-5-11/h1-7,12,15,23H,8-10H2
InChIKeyALYJQEHCVZSFJD-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.77
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine?
The IUPAC name of 3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine (CID 87890895) is 3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine.
What is the SMILES notation for 3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine?
The canonical SMILES for 3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine is FC1(Cl)C=CC(C(OC2CNC2)c2ccccc2)=C(C(F)(F)F)C1.
What is the InChIKey of 3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine?
The InChIKey is ALYJQEHCVZSFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF4NO/c18-16(19)7-6-13(14(8-16)17(20,21)22)15(24-12-9-23-10-12)11-4-2-1-3-5-11/h1-7,12,15,23H,8-10H2.
What are the key properties of 3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine?
3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine has a molecular weight of 361.77 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-4-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]azetidine is sourced from PubChem (CID 87890895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).