3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid

C12H12F3NO4 — CID 122704836

IUPAC3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid
SMILESFc1ccc(F)c(C(F)C2CNC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C10H10F3N.C2H2O4/c11-7-1-2-9(12)8(3-7)10(13)6-4-14-5-6;3-1(4)2(5)6/h1-3,6,10,14H,4-5H2;(H,3,4)(H,5,6)
InChIKeyISEXWZJVVBKTSW-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.35
Rot. Bonds2

About 3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid

3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid (PubChem CID 122704836) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid
PubChem CID122704836
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid
SMILESFc1ccc(F)c(C(F)C2CNC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C10H10F3N.C2H2O4/c11-7-1-2-9(12)8(3-7)10(13)6-4-14-5-6;3-1(4)2(5)6/h1-3,6,10,14H,4-5H2;(H,3,4)(H,5,6)
InChIKeyISEXWZJVVBKTSW-UHFFFAOYSA-N
XLogP1.35
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azetidin-3-yl-(2,5-difluorophenyl)methanol
CID 130510268
4-[(R)-(2,5-difluorophenyl)-fluoromethyl]piperidine;hydrochloride
CID 90039406
3-[(2,3-difluorophenyl)-fluoromethyl]azetidine
CID 122704793
(2S)-2-(2,5-difluorophenyl)propanoic acid
CID 93182242
(1-benzhydrylazetidin-3-yl)-(2,5-difluorophenyl)methanol;1-benzhydryl-3-[(2,5-difluorophenyl)-fluoromethyl]azetidine
CID 161202940
2-(2,5-difluorophenyl)-2-(1-methylpiperidin-4-yl)acetic acid
CID 116825073
(2S)-2-azaniumyl-2-(2,5-difluorophenyl)acetate
CID 7019551
4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidine
CID 90039118
2-cyclopropyl-2-[1-(2,5-difluorophenyl)ethylamino]acetic acid
CID 65060465
2-(cyclopropylamino)-2-(2,5-difluorophenyl)acetamide
CID 60796305
(2,5-difluorophenyl)-piperidin-4-ylmethanamine
CID 82287809
1-[(R)-cyclopropyl-(2,5-difluorophenyl)methyl]piperazine;dihydrochloride
CID 171289674

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid?
The IUPAC name of 3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid (CID 122704836) is 3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid.
What is the SMILES notation for 3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid?
The canonical SMILES for 3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid is Fc1ccc(F)c(C(F)C2CNC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid?
The InChIKey is ISEXWZJVVBKTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N.C2H2O4/c11-7-1-2-9(12)8(3-7)10(13)6-4-14-5-6;3-1(4)2(5)6/h1-3,6,10,14H,4-5H2;(H,3,4)(H,5,6).
What are the key properties of 3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid?
3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid has a molecular weight of 291.23 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)-fluoromethyl]azetidine;oxalic acid is sourced from PubChem (CID 122704836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).