4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid

C12H19F3N2O4 — CID 115521275

IUPAC4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCCCC(F)(F)F)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)2-1-5-16-10(20)17-8-11(9(18)19)3-6-21-7-4-11/h1-8H2,(H,18,19)(H2,16,17,20)
InChIKeyCZOYGBCPQVNHTD-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.51
Rot. Bonds6

About 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid

4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115521275) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid
PubChem CID115521275
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCCCC(F)(F)F)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)2-1-5-16-10(20)17-8-11(9(18)19)3-6-21-7-4-11/h1-8H2,(H,18,19)(H2,16,17,20)
InChIKeyCZOYGBCPQVNHTD-UHFFFAOYSA-N
XLogP1.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid (CID 115521275) is 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid is O=C(NCCCC(F)(F)F)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is CZOYGBCPQVNHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c13-12(14,15)2-1-5-16-10(20)17-8-11(9(18)19)3-6-21-7-4-11/h1-8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid?
4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4,4-trifluorobutylcarbamoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115521275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).