methyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate

C14H22F3NO3 — CID 64756100

IUPACmethyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC2CCCO2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO3/c1-20-12(19)13(18-9-11-3-2-8-21-11)6-4-10(5-7-13)14(15,16)17/h10-11,18H,2-9H2,1H3
InChIKeyHMEWPQRRGLYFOC-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.42
Rot. Bonds4

About methyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate

methyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 64756100) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is methyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID64756100
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Namemethyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC2CCCO2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO3/c1-20-12(19)13(18-9-11-3-2-8-21-11)6-4-10(5-7-13)14(15,16)17/h10-11,18H,2-9H2,1H3
InChIKeyHMEWPQRRGLYFOC-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

Analyze methyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64755908
Methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64756096
Methyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 54892563
Ethyl 2-cyclohexyl-2-(2,2,2-trifluoroethylamino)acetate
CID 54892617
Methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 54892896
Ethyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 54892995
Ethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 54892996
Methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 54893131
Ethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 54893183
Ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 54893184
Methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 55106155
Ethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 60997528

Frequently Asked Questions

What is the IUPAC name of methyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 64756100) is methyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate is COC(=O)C1(NCC2CCCO2)CCC(C(F)(F)F)CC1.
What is the InChIKey of methyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is HMEWPQRRGLYFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-20-12(19)13(18-9-11-3-2-8-21-11)6-4-10(5-7-13)14(15,16)17/h10-11,18H,2-9H2,1H3.
What are the key properties of methyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
methyl 1-(oxolan-2-ylmethylamino)-4-(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)-4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 64756100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).