4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid

C11H15F3N2O4 — CID 54015806

IUPAC4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)NC(=O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)9(19)16-10(20)15-5-6-1-3-7(4-2-6)8(17)18/h6-7H,1-5H2,(H,17,18)(H2,15,16,19,20)
InChIKeyKVNSQAGZTGVDNR-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.27
Rot. Bonds3

About 4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 54015806) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID54015806
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)NC(=O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)9(19)16-10(20)15-5-6-1-3-7(4-2-6)8(17)18/h6-7H,1-5H2,(H,17,18)(H2,15,16,19,20)
InChIKeyKVNSQAGZTGVDNR-UHFFFAOYSA-N
XLogP1.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 54015806) is 4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)NC(=O)C(F)(F)F.
What is the InChIKey of 4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KVNSQAGZTGVDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c12-11(13,14)9(19)16-10(20)15-5-6-1-3-7(4-2-6)8(17)18/h6-7H,1-5H2,(H,17,18)(H2,15,16,19,20).
What are the key properties of 4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,2,2-trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54015806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).