3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid

C12H18F4N2O4 — CID 146314166

IUPAC3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCCCO1)C1(F)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17FN2O2.C2HF3O2/c11-10(6-12-7-10)9(14)13-5-8-3-1-2-4-15-8;3-2(4,5)1(6)7/h8,12H,1-7H2,(H,13,14);(H,6,7)
InChIKeyAXDUQFBILYHGHP-UHFFFAOYSA-N
MW330.28 g/mol
LogP0.62
Rot. Bonds3

About 3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid

3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146314166) has the molecular formula C12H18F4N2O4 and a molecular weight of 330.28 g/mol. Its IUPAC name is 3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146314166
Molecular FormulaC12H18F4N2O4
Molecular Weight330.28 g/mol
Exact Mass330.12
IUPAC Name3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCCCO1)C1(F)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17FN2O2.C2HF3O2/c11-10(6-12-7-10)9(14)13-5-8-3-1-2-4-15-8;3-2(4,5)1(6)7/h8,12H,1-7H2,(H,13,14);(H,6,7)
InChIKeyAXDUQFBILYHGHP-UHFFFAOYSA-N
XLogP0.62
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-N-(oxan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 63142330
2,2-dimethyl-3-(oxan-2-ylmethylamino)-3-oxopropanoic acid
CID 82820907
2-(3-methylazetidin-3-yl)oxy-N-(oxan-2-ylmethyl)acetamide
CID 102611484
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
3-(oxolan-2-ylmethylamino)azetidine-3-carboxylic acid
CID 132594065
N-[[(2R)-oxolan-2-yl]methyl]adamantane-1-carboxamide
CID 7079712
2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266128
2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(oxolan-2-ylmethyl)hexanediamide
CID 4206975
1-amino-N-(oxolan-2-ylmethyl)cyclopentane-1-carboxamide
CID 60867408
2-cyclopropyl-2-(oxan-2-ylmethylamino)propanoic acid
CID 114995613
2-ethyl-N-(oxan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 83072536
2-[carboxymethyl(oxan-2-ylmethylcarbamoyl)amino]acetic acid
CID 63646163

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 146314166) is 3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CCCCO1)C1(F)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AXDUQFBILYHGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN2O2.C2HF3O2/c11-10(6-12-7-10)9(14)13-5-8-3-1-2-4-15-8;3-2(4,5)1(6)7/h8,12H,1-7H2,(H,13,14);(H,6,7).
What are the key properties of 3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 330.28 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146314166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).