N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

C13H20F3N3O — CID 62742176

IUPACN-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCc1ncc(CNC2CCCC(OCC(F)(F)F)C2)[nH]1
InChIInChI=1S/C13H20F3N3O/c1-9-17-6-11(19-9)7-18-10-3-2-4-12(5-10)20-8-13(14,15)16/h6,10,12,18H,2-5,7-8H2,1H3,(H,17,19)
InChIKeyMBBPTGQWOLGEIR-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.70
Rot. Bonds5

About N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (PubChem CID 62742176) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
PubChem CID62742176
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCc1ncc(CNC2CCCC(OCC(F)(F)F)C2)[nH]1
InChIInChI=1S/C13H20F3N3O/c1-9-17-6-11(19-9)7-18-10-3-2-4-12(5-10)20-8-13(14,15)16/h6,10,12,18H,2-5,7-8H2,1H3,(H,17,19)
InChIKeyMBBPTGQWOLGEIR-UHFFFAOYSA-N
XLogP2.70
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (CID 62742176) is N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.
What is the SMILES notation for N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The canonical SMILES for N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is Cc1ncc(CNC2CCCC(OCC(F)(F)F)C2)[nH]1.
What is the InChIKey of N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The InChIKey is MBBPTGQWOLGEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-9-17-6-11(19-9)7-18-10-3-2-4-12(5-10)20-8-13(14,15)16/h6,10,12,18H,2-5,7-8H2,1H3,(H,17,19).
What are the key properties of N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine has a molecular weight of 291.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is sourced from PubChem (CID 62742176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).