2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide

C13H17F6N3O5 — CID 146314065

IUPAC2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide
SMILESO=C(NCC1CN(C(=O)C(F)(F)F)CCO1)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O3.C2HF3O2/c12-11(13,14)10(19)17-1-2-20-8(6-17)5-16-9(18)7-3-15-4-7;3-2(4,5)1(6)7/h7-8,15H,1-6H2,(H,16,18);(H,6,7)
InChIKeyZVWJDTRSMDYMQV-UHFFFAOYSA-N
MW409.28 g/mol
LogP-0.25
Rot. Bonds3

About 2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide

2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide (PubChem CID 146314065) has the molecular formula C13H17F6N3O5 and a molecular weight of 409.28 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide
PubChem CID146314065
Molecular FormulaC13H17F6N3O5
Molecular Weight409.28 g/mol
Exact Mass409.11
IUPAC Name2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide
SMILESO=C(NCC1CN(C(=O)C(F)(F)F)CCO1)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O3.C2HF3O2/c12-11(13,14)10(19)17-1-2-20-8(6-17)5-16-9(18)7-3-15-4-7;3-2(4,5)1(6)7/h7-8,15H,1-6H2,(H,16,18);(H,6,7)
InChIKeyZVWJDTRSMDYMQV-UHFFFAOYSA-N
XLogP-0.25
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide with MolForge

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Related Compounds

4-(Azetidine-3-carbonyl)morpholine; trifluoroacetic acid
CID 71298629
3-Amino-1-morpholin-4-ylpropan-1-one;2,2,2-trifluoroacetic acid
CID 66994528
4-(N-methyl-beta-alanyl)morpholine trifluoroacetic acid salt
CID 67765016
3-amino-N-(2-morpholin-4-ylethyl)propanamide;2,2,2-trifluoroacetic acid
CID 87723328
2-[[(2,2,2-Trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid
CID 91576156
Azetidin-3-yl morpholine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 126573388
4-(Azetidin-3-ylmethyl)morpholine 2,2,2-trifluoroacetate
CID 126573433
N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide
CID 146314066
[3-[[4-(2,2,2-Trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 146314067
N-(1,4-dioxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 146314126
3-fluoro-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 146314166
N-methyl-N-(oxan-2-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 146314251

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide?
The IUPAC name of 2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide (CID 146314065) is 2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide is O=C(NCC1CN(C(=O)C(F)(F)F)CCO1)C1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide?
The InChIKey is ZVWJDTRSMDYMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3.C2HF3O2/c12-11(13,14)10(19)17-1-2-20-8(6-17)5-16-9(18)7-3-15-4-7;3-2(4,5)1(6)7/h7-8,15H,1-6H2,(H,16,18);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide?
2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide has a molecular weight of 409.28 g/mol, XLogP of -0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;N-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]azetidine-3-carboxamide is sourced from PubChem (CID 146314065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).