methyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate

C10H14F3NO3 — CID 4053992

IUPACmethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO3/c1-17-8(15)6-2-4-7(5-3-6)14-9(16)10(11,12)13/h6-7H,2-5H2,1H3,(H,14,16)
InChIKeyYZPGQWUQSJGAOD-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.40
Rot. Bonds2

About methyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate

methyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate (PubChem CID 4053992) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is methyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
PubChem CID4053992
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Namemethyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO3/c1-17-8(15)6-2-4-7(5-3-6)14-9(16)10(11,12)13/h6-7H,2-5H2,1H3,(H,14,16)
InChIKeyYZPGQWUQSJGAOD-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate (CID 4053992) is methyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
The InChIKey is YZPGQWUQSJGAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-17-8(15)6-2-4-7(5-3-6)14-9(16)10(11,12)13/h6-7H,2-5H2,1H3,(H,14,16).
What are the key properties of methyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate has a molecular weight of 253.22 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 4053992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).