methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate

C10H16F3NO2 — CID 64756096

IUPACmethyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO2/c1-14-9(8(15)16-2)5-3-7(4-6-9)10(11,12)13/h7,14H,3-6H2,1-2H3
InChIKeyPNYKRCPYBQGRML-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.87
Rot. Bonds2

About methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate

methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 64756096) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID64756096
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Namemethyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO2/c1-14-9(8(15)16-2)5-3-7(4-6-9)10(11,12)13/h7,14H,3-6H2,1-2H3
InChIKeyPNYKRCPYBQGRML-UHFFFAOYSA-N
XLogP1.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 64756096) is methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate is CNC1(C(=O)OC)CCC(C(F)(F)F)CC1.
What is the InChIKey of methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is PNYKRCPYBQGRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-14-9(8(15)16-2)5-3-7(4-6-9)10(11,12)13/h7,14H,3-6H2,1-2H3.
What are the key properties of methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 239.24 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 64756096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).