3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid

C12H12F5NO2 — CID 170918588

IUPAC3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid
SMILESFC(F)C1(c2ccccc2)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H11F2N.C2HF3O2/c11-9(12)10(6-13-7-10)8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5,9,13H,6-7H2;(H,6,7)
InChIKeyFXONFDRXAVATLG-UHFFFAOYSA-N
MW297.22 g/mol
LogP2.43
Rot. Bonds2

About 3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid

3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid (PubChem CID 170918588) has the molecular formula C12H12F5NO2 and a molecular weight of 297.22 g/mol. Its IUPAC name is 3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid
PubChem CID170918588
Molecular FormulaC12H12F5NO2
Molecular Weight297.22 g/mol
Exact Mass297.08
IUPAC Name3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid
SMILESFC(F)C1(c2ccccc2)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H11F2N.C2HF3O2/c11-9(12)10(6-13-7-10)8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5,9,13H,6-7H2;(H,6,7)
InChIKeyFXONFDRXAVATLG-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid (CID 170918588) is 3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid is FC(F)C1(c2ccccc2)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid?
The InChIKey is FXONFDRXAVATLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N.C2HF3O2/c11-9(12)10(6-13-7-10)8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5,9,13H,6-7H2;(H,6,7).
What are the key properties of 3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid?
3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid has a molecular weight of 297.22 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-3-phenylazetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170918588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).