N-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

C12H18F3N3O — CID 55202816

IUPACN-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCCNC1CCC(c2nc(CC(F)(F)F)no2)CC1
InChIInChI=1S/C12H18F3N3O/c1-2-16-9-5-3-8(4-6-9)11-17-10(18-19-11)7-12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyJVFJFIXRBLBGHR-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.81
Rot. Bonds4

About N-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

N-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 55202816) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is N-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID55202816
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC NameN-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCCNC1CCC(c2nc(CC(F)(F)F)no2)CC1
InChIInChI=1S/C12H18F3N3O/c1-2-16-9-5-3-8(4-6-9)11-17-10(18-19-11)7-12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyJVFJFIXRBLBGHR-UHFFFAOYSA-N
XLogP2.81
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of N-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 55202816) is N-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for N-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for N-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is CCNC1CCC(c2nc(CC(F)(F)F)no2)CC1.
What is the InChIKey of N-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is JVFJFIXRBLBGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-2-16-9-5-3-8(4-6-9)11-17-10(18-19-11)7-12(13,14)15/h8-9,16H,2-7H2,1H3.
What are the key properties of N-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
N-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 55202816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).