2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid

C12H19F3N2O3S — CID 106431679

IUPAC2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid
SMILESO=C(O)CC1(NC(=O)NCCSC(F)(F)F)CCCCC1
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)21-7-6-16-10(20)17-11(8-9(18)19)4-2-1-3-5-11/h1-8H2,(H,18,19)(H2,16,17,20)
InChIKeySULPJQDGZFAAPX-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.72
Rot. Bonds6

About 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid

2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid (PubChem CID 106431679) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid
PubChem CID106431679
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Name2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid
SMILESO=C(O)CC1(NC(=O)NCCSC(F)(F)F)CCCCC1
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)21-7-6-16-10(20)17-11(8-9(18)19)4-2-1-3-5-11/h1-8H2,(H,18,19)(H2,16,17,20)
InChIKeySULPJQDGZFAAPX-UHFFFAOYSA-N
XLogP2.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.72
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 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid (CID 106431679) is 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid is O=C(O)CC1(NC(=O)NCCSC(F)(F)F)CCCCC1.
What is the InChIKey of 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid?
The InChIKey is SULPJQDGZFAAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c13-12(14,15)21-7-6-16-10(20)17-11(8-9(18)19)4-2-1-3-5-11/h1-8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid?
2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid has a molecular weight of 328.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 106431679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).