3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid

C12H10F7NO2 — CID 139510229

IUPAC3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid
SMILESFc1cc(C(F)(F)F)ccc1C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H9F4N.C2HF3O2/c11-9-3-7(10(12,13)14)1-2-8(9)6-4-15-5-6;3-2(4,5)1(6)7/h1-3,6,15H,4-5H2;(H,6,7)
InChIKeyODXXILIEXZROIQ-UHFFFAOYSA-N
MW333.20 g/mol
LogP3.16
Rot. Bonds1

About 3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid

3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid (PubChem CID 139510229) has the molecular formula C12H10F7NO2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid
PubChem CID139510229
Molecular FormulaC12H10F7NO2
Molecular Weight333.20 g/mol
Exact Mass333.06
IUPAC Name3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid
SMILESFc1cc(C(F)(F)F)ccc1C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H9F4N.C2HF3O2/c11-9-3-7(10(12,13)14)1-2-8(9)6-4-15-5-6;3-2(4,5)1(6)7/h1-3,6,15H,4-5H2;(H,6,7)
InChIKeyODXXILIEXZROIQ-UHFFFAOYSA-N
XLogP3.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-(Trifluoromethyl)phenyl)azetidine
CID 22605411
3-[4-(Trifluoromethyl)phenyl]azetidine hydrochloride
CID 67359562
3-(4-Chlorophenyl)azetidine; trifluoroacetic acid
CID 121552802
N-(2-phenylethyl)prop-2-en-1-amine;2,2,2-trifluoroacetic acid
CID 145948161
3-(3-Chlorophenyl)azetidine; trifluoroacetic acid
CID 121552801
3-(4-Methylphenyl)azetidine;2,2,2-trifluoroacetic acid
CID 155819917
3-(3-Ethylphenyl)azetidine, trifluoroacetic acid
CID 165995953
3-Ethynyl-3-phenylazetidine; trifluoroacetic acid
CID 170918437
3-(Difluoromethyl)-3-phenylazetidine, trifluoroacetic acid
CID 170918588
2-[2-(2,3,4,5,6-Pentafluorophenyl)ethyl]azetidine, trifluoroacetic acid
CID 177800516
2-(2-Phenylethyl)azetidine, trifluoroacetic acid
CID 177800775
3-Phenylazepan-1-ium-2,2,2-trifluoroacetate
CID 172418703

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid (CID 139510229) is 3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid is Fc1cc(C(F)(F)F)ccc1C1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is ODXXILIEXZROIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N.C2HF3O2/c11-9-3-7(10(12,13)14)1-2-8(9)6-4-15-5-6;3-2(4,5)1(6)7/h1-3,6,15H,4-5H2;(H,6,7).
What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid?
3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 333.20 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139510229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).