4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline

C15H13F2NO — CID 116871204

IUPAC4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline
SMILESNc1ccc(C2(c3cc(F)ccc3F)COC2)cc1
InChIInChI=1S/C15H13F2NO/c16-11-3-6-14(17)13(7-11)15(8-19-9-15)10-1-4-12(18)5-2-10/h1-7H,8-9,18H2
InChIKeySROIROGCWDOGQZ-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.86
Rot. Bonds2

About 4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline

4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline (PubChem CID 116871204) has the molecular formula C15H13F2NO and a molecular weight of 261.27 g/mol. Its IUPAC name is 4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline.

Molecular Properties

Compound Name4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline
PubChem CID116871204
Molecular FormulaC15H13F2NO
Molecular Weight261.27 g/mol
Exact Mass261.10
IUPAC Name4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline
SMILESNc1ccc(C2(c3cc(F)ccc3F)COC2)cc1
InChIInChI=1S/C15H13F2NO/c16-11-3-6-14(17)13(7-11)15(8-19-9-15)10-1-4-12(18)5-2-10/h1-7H,8-9,18H2
InChIKeySROIROGCWDOGQZ-UHFFFAOYSA-N
XLogP2.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.86
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 4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline?
The IUPAC name of 4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline (CID 116871204) is 4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline.
What is the SMILES notation for 4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline?
The canonical SMILES for 4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline is Nc1ccc(C2(c3cc(F)ccc3F)COC2)cc1.
What is the InChIKey of 4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline?
The InChIKey is SROIROGCWDOGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO/c16-11-3-6-14(17)13(7-11)15(8-19-9-15)10-1-4-12(18)5-2-10/h1-7H,8-9,18H2.
What are the key properties of 4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline?
4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline has a molecular weight of 261.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline is sourced from PubChem (CID 116871204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).