3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid

C12H10F5NO4 — CID 122704839

IUPAC3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid
SMILESFc1cc(F)c(F)c(C(F)C2CNC2)c1F.O=C(O)C(=O)O
InChIInChI=1S/C10H8F5N.C2H2O4/c11-5-1-6(12)10(15)7(9(5)14)8(13)4-2-16-3-4;3-1(4)2(5)6/h1,4,8,16H,2-3H2;(H,3,4)(H,5,6)
InChIKeyPXWDGWUDBHZGTE-UHFFFAOYSA-N
MW327.21 g/mol
LogP1.63
Rot. Bonds2

About 3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid

3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid (PubChem CID 122704839) has the molecular formula C12H10F5NO4 and a molecular weight of 327.21 g/mol. Its IUPAC name is 3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid.

Molecular Properties

Compound Name3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid
PubChem CID122704839
Molecular FormulaC12H10F5NO4
Molecular Weight327.21 g/mol
Exact Mass327.05
IUPAC Name3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid
SMILESFc1cc(F)c(F)c(C(F)C2CNC2)c1F.O=C(O)C(=O)O
InChIInChI=1S/C10H8F5N.C2H2O4/c11-5-1-6(12)10(15)7(9(5)14)8(13)4-2-16-3-4;3-1(4)2(5)6/h1,4,8,16H,2-3H2;(H,3,4)(H,5,6)
InChIKeyPXWDGWUDBHZGTE-UHFFFAOYSA-N
XLogP1.63
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(Trifluoromethyl)benzyl]pyrrolidine oxalate
CID 17998818
3-(4-Methylphenyl)azetidine;2,2,2-trifluoroacetic acid
CID 155819917
2-[2-(2,3,4,5,6-Pentafluorophenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid
CID 177800516
3-Phenylazetidine 2,2,2-trifluoroacetate
CID 68007005
2,2,2-Trifluoroacetic acid;3-[4-(trifluoromethyl)phenyl]azetidine
CID 88548650
3-Benzylazetidin-1-ium;2,2,2-trifluoroacetate
CID 118903319
3-[2-Fluoro-4-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid
CID 139510229
2,2,2-Trifluoroacetic acid;3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine
CID 139513787
3-[2-(2-Fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid
CID 146380713
6-[(2,6-Difluorophenyl)methyl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 156154250
6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 156199850
3-[4-Fluoro-2-(trifluoromethyl)phenyl]azetidine;2,2,2-trifluoroacetic acid
CID 160389994

Frequently Asked Questions

What is the IUPAC name of 3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid?
The IUPAC name of 3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid (CID 122704839) is 3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid.
What is the SMILES notation for 3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid?
The canonical SMILES for 3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid is Fc1cc(F)c(F)c(C(F)C2CNC2)c1F.O=C(O)C(=O)O.
What is the InChIKey of 3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid?
The InChIKey is PXWDGWUDBHZGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5N.C2H2O4/c11-5-1-6(12)10(15)7(9(5)14)8(13)4-2-16-3-4;3-1(4)2(5)6/h1,4,8,16H,2-3H2;(H,3,4)(H,5,6).
What are the key properties of 3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid?
3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid has a molecular weight of 327.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid is sourced from PubChem (CID 122704839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).