3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine

C11H10F2N2S — CID 165175448

IUPAC3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine
SMILESFC1(F)CN(Cc2ccc(N=C=S)cc2)C1
InChIInChI=1S/C11H10F2N2S/c12-11(13)6-15(7-11)5-9-1-3-10(4-2-9)14-8-16/h1-4H,5-7H2
InChIKeyZCITUDKQLMSUOO-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.87
Rot. Bonds3

About 3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine

3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine (PubChem CID 165175448) has the molecular formula C11H10F2N2S and a molecular weight of 240.28 g/mol. Its IUPAC name is 3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine.

Molecular Properties

Compound Name3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine
PubChem CID165175448
Molecular FormulaC11H10F2N2S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine
SMILESFC1(F)CN(Cc2ccc(N=C=S)cc2)C1
InChIInChI=1S/C11H10F2N2S/c12-11(13)6-15(7-11)5-9-1-3-10(4-2-9)14-8-16/h1-4H,5-7H2
InChIKeyZCITUDKQLMSUOO-UHFFFAOYSA-N
XLogP2.87
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine?
The IUPAC name of 3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine (CID 165175448) is 3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine.
What is the SMILES notation for 3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine?
The canonical SMILES for 3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine is FC1(F)CN(Cc2ccc(N=C=S)cc2)C1.
What is the InChIKey of 3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine?
The InChIKey is ZCITUDKQLMSUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2S/c12-11(13)6-15(7-11)5-9-1-3-10(4-2-9)14-8-16/h1-4H,5-7H2.
What are the key properties of 3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine?
3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine has a molecular weight of 240.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine is sourced from PubChem (CID 165175448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).