methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate

C14H22F3NO3 — CID 64758434

IUPACmethyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC2CCCO2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H22F3NO3/c1-20-12(19)13(18-9-11-5-3-7-21-11)6-2-4-10(8-13)14(15,16)17/h10-11,18H,2-9H2,1H3
InChIKeyZLSZUFBSDIBETA-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.42
Rot. Bonds4

About methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate

methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 64758434) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID64758434
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Namemethyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC2CCCO2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H22F3NO3/c1-20-12(19)13(18-9-11-5-3-7-21-11)6-2-4-10(8-13)14(15,16)17/h10-11,18H,2-9H2,1H3
InChIKeyZLSZUFBSDIBETA-UHFFFAOYSA-N
XLogP2.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate (CID 64758434) is methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate is COC(=O)C1(NCC2CCCO2)CCCC(C(F)(F)F)C1.
What is the InChIKey of methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is ZLSZUFBSDIBETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-20-12(19)13(18-9-11-5-3-7-21-11)6-2-4-10(8-13)14(15,16)17/h10-11,18H,2-9H2,1H3.
What are the key properties of methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate?
methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 64758434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).