methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate

C13H18F3NO4 — CID 160822369

IUPACmethyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)NCC(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO4/c1-21-12(20)9-4-2-8(3-5-9)11(19)17-7-10(18)6-13(14,15)16/h8-9H,2-7H2,1H3,(H,17,19)
InChIKeyGDSJAZQJZMUTHN-UHFFFAOYSA-N
MW309.28 g/mol
LogP1.60
Rot. Bonds5

About methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate

methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 160822369) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID160822369
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Namemethyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)NCC(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO4/c1-21-12(20)9-4-2-8(3-5-9)11(19)17-7-10(18)6-13(14,15)16/h8-9H,2-7H2,1H3,(H,17,19)
InChIKeyGDSJAZQJZMUTHN-UHFFFAOYSA-N
XLogP1.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate (CID 160822369) is methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)NCC(=O)CC(F)(F)F)CC1.
What is the InChIKey of methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is GDSJAZQJZMUTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4/c1-21-12(20)9-4-2-8(3-5-9)11(19)17-7-10(18)6-13(14,15)16/h8-9H,2-7H2,1H3,(H,17,19).
What are the key properties of methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate?
methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 309.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 160822369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).