methyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate

C14H20F3NO4 — CID 159688150

IUPACmethyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)NCC(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C14H20F3NO4/c1-22-13(21)10-4-2-9(3-5-10)12(20)18-8-11(19)6-7-14(15,16)17/h9-10H,2-8H2,1H3,(H,18,20)
InChIKeyMWBHYQKQSNYQPI-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.99
Rot. Bonds6

About methyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate

methyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 159688150) has the molecular formula C14H20F3NO4 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID159688150
Molecular FormulaC14H20F3NO4
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC Namemethyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)NCC(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C14H20F3NO4/c1-22-13(21)10-4-2-9(3-5-10)12(20)18-8-11(19)6-7-14(15,16)17/h9-10H,2-8H2,1H3,(H,18,20)
InChIKeyMWBHYQKQSNYQPI-UHFFFAOYSA-N
XLogP1.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate (CID 159688150) is methyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)NCC(=O)CCC(F)(F)F)CC1.
What is the InChIKey of methyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is MWBHYQKQSNYQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO4/c1-22-13(21)10-4-2-9(3-5-10)12(20)18-8-11(19)6-7-14(15,16)17/h9-10H,2-8H2,1H3,(H,18,20).
What are the key properties of methyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate?
methyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,5,5-trifluoro-2-oxopentyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159688150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).