methyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate

C14H24F3NO3 — CID 79635568

IUPACmethyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC(OC(C)C(F)(F)F)C1
InChIInChI=1S/C14H24F3NO3/c1-9(2)18-13(12(19)20-4)7-5-6-11(8-13)21-10(3)14(15,16)17/h9-11,18H,5-8H2,1-4H3
InChIKeyBGPQMGDEBKJLRE-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.81
Rot. Bonds5

About methyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate

methyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate (PubChem CID 79635568) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate
PubChem CID79635568
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Namemethyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC(OC(C)C(F)(F)F)C1
InChIInChI=1S/C14H24F3NO3/c1-9(2)18-13(12(19)20-4)7-5-6-11(8-13)21-10(3)14(15,16)17/h9-11,18H,5-8H2,1-4H3
InChIKeyBGPQMGDEBKJLRE-UHFFFAOYSA-N
XLogP2.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate (CID 79635568) is methyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate is COC(=O)C1(NC(C)C)CCCC(OC(C)C(F)(F)F)C1.
What is the InChIKey of methyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate?
The InChIKey is BGPQMGDEBKJLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-9(2)18-13(12(19)20-4)7-5-6-11(8-13)21-10(3)14(15,16)17/h9-11,18H,5-8H2,1-4H3.
What are the key properties of methyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate?
methyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 79635568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).