methyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate

C12H16F3N3O4 — CID 2965077

IUPACmethyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate
SMILESCOC(=O)NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C12H16F3N3O4/c1-22-10(21)17-11(12(13,14)15)8(19)18(9(20)16-11)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,16,20)(H,17,21)
InChIKeySDBMSACEOBLVCY-UHFFFAOYSA-N
MW323.27 g/mol
LogP1.49
Rot. Bonds2

About methyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate

methyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate (PubChem CID 2965077) has the molecular formula C12H16F3N3O4 and a molecular weight of 323.27 g/mol. Its IUPAC name is methyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate
PubChem CID2965077
Molecular FormulaC12H16F3N3O4
Molecular Weight323.27 g/mol
Exact Mass323.11
IUPAC Namemethyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate
SMILESCOC(=O)NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C12H16F3N3O4/c1-22-10(21)17-11(12(13,14)15)8(19)18(9(20)16-11)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,16,20)(H,17,21)
InChIKeySDBMSACEOBLVCY-UHFFFAOYSA-N
XLogP1.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate?
The IUPAC name of methyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate (CID 2965077) is methyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate?
The canonical SMILES for methyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate is COC(=O)NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of methyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate?
The InChIKey is SDBMSACEOBLVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O4/c1-22-10(21)17-11(12(13,14)15)8(19)18(9(20)16-11)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,16,20)(H,17,21).
What are the key properties of methyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate?
methyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate has a molecular weight of 323.27 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate is sourced from PubChem (CID 2965077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).