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

C12H11F6NO2 — CID 88548650

IUPAC2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine
SMILESFC(F)(F)c1ccc(C2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10F3N.C2HF3O2/c11-10(12,13)9-3-1-7(2-4-9)8-5-14-6-8;3-2(4,5)1(6)7/h1-4,8,14H,5-6H2;(H,6,7)
InChIKeyLHPSOFUYXYERIO-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.03
Rot. Bonds1

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

2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine (PubChem CID 88548650) has the molecular formula C12H11F6NO2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine
PubChem CID88548650
Molecular FormulaC12H11F6NO2
Molecular Weight315.21 g/mol
Exact Mass315.07
IUPAC Name2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine
SMILESFC(F)(F)c1ccc(C2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10F3N.C2HF3O2/c11-10(12,13)9-3-1-7(2-4-9)8-5-14-6-8;3-2(4,5)1(6)7/h1-4,8,14H,5-6H2;(H,6,7)
InChIKeyLHPSOFUYXYERIO-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-Phenethylazetidine 2,2,2-trifluoroacetate
CID 177800775
4-Phenylazepan-1-ium 2,2,2-trifluoroacetate
CID 172418685
3-Phenylazepan-1-ium-2,2,2-trifluoroacetate
CID 172418703

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine?
The IUPAC name of 2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine (CID 88548650) is 2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine?
The canonical SMILES for 2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine is FC(F)(F)c1ccc(C2CNC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine?
The InChIKey is LHPSOFUYXYERIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N.C2HF3O2/c11-10(12,13)9-3-1-7(2-4-9)8-5-14-6-8;3-2(4,5)1(6)7/h1-4,8,14H,5-6H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine?
2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine has a molecular weight of 315.21 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine is sourced from PubChem (CID 88548650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).