1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

C11H17F3N2O3 — CID 113327941

IUPAC1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCCCC(F)(F)F)NCC1(C(=O)O)CCC1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)5-2-6-15-9(19)16-7-10(8(17)18)3-1-4-10/h1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyGAXPQUOJGOMKJT-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.88
Rot. Bonds6

About 1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 113327941) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID113327941
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCCCC(F)(F)F)NCC1(C(=O)O)CCC1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)5-2-6-15-9(19)16-7-10(8(17)18)3-1-4-10/h1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyGAXPQUOJGOMKJT-UHFFFAOYSA-N
XLogP1.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4,4,4-trifluorobutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445234
1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
1-[(4-methylpentylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309359
1-[(3-cyclopentylpropylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 106005250
1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311432
1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309790
1-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434091
1-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 106038890
1-[(4-propan-2-yloxybutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 106004382
1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446992
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440293

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (CID 113327941) is 1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is O=C(NCCCC(F)(F)F)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is GAXPQUOJGOMKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c12-11(13,14)5-2-6-15-9(19)16-7-10(8(17)18)3-1-4-10/h1-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 113327941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).