3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline

C15H14F2N2 — CID 81312624

IUPAC3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline
SMILESNc1cc(F)cc(F)c1N1CC(c2ccccc2)C1
InChIInChI=1S/C15H14F2N2/c16-12-6-13(17)15(14(18)7-12)19-8-11(9-19)10-4-2-1-3-5-10/h1-7,11H,8-9,18H2
InChIKeyLSHAHERZJJTOMA-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.15
Rot. Bonds2

About 3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline

3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline (PubChem CID 81312624) has the molecular formula C15H14F2N2 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline.

Molecular Properties

Compound Name3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline
PubChem CID81312624
Molecular FormulaC15H14F2N2
Molecular Weight260.29 g/mol
Exact Mass260.11
IUPAC Name3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline
SMILESNc1cc(F)cc(F)c1N1CC(c2ccccc2)C1
InChIInChI=1S/C15H14F2N2/c16-12-6-13(17)15(14(18)7-12)19-8-11(9-19)10-4-2-1-3-5-10/h1-7,11H,8-9,18H2
InChIKeyLSHAHERZJJTOMA-UHFFFAOYSA-N
XLogP3.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline?
The IUPAC name of 3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline (CID 81312624) is 3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline.
What is the SMILES notation for 3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline?
The canonical SMILES for 3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline is Nc1cc(F)cc(F)c1N1CC(c2ccccc2)C1.
What is the InChIKey of 3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline?
The InChIKey is LSHAHERZJJTOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2/c16-12-6-13(17)15(14(18)7-12)19-8-11(9-19)10-4-2-1-3-5-10/h1-7,11H,8-9,18H2.
What are the key properties of 3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline?
3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline has a molecular weight of 260.29 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-(3-phenylazetidin-1-yl)aniline is sourced from PubChem (CID 81312624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).