N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C12H19F3N4 — CID 62743845

IUPACN-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCc1ncc(CNCC2CCN(CC(F)(F)F)C2)[nH]1
InChIInChI=1S/C12H19F3N4/c1-9-17-6-11(18-9)5-16-4-10-2-3-19(7-10)8-12(13,14)15/h6,10,16H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyYIOPFDAERNSCIL-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.69
Rot. Bonds5

About N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 62743845) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID62743845
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCc1ncc(CNCC2CCN(CC(F)(F)F)C2)[nH]1
InChIInChI=1S/C12H19F3N4/c1-9-17-6-11(18-9)5-16-4-10-2-3-19(7-10)8-12(13,14)15/h6,10,16H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyYIOPFDAERNSCIL-UHFFFAOYSA-N
XLogP1.69
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.69
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]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 62743845) is N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is Cc1ncc(CNCC2CCN(CC(F)(F)F)C2)[nH]1.
What is the InChIKey of N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is YIOPFDAERNSCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-9-17-6-11(18-9)5-16-4-10-2-3-19(7-10)8-12(13,14)15/h6,10,16H,2-5,7-8H2,1H3,(H,17,18).
What are the key properties of N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 276.31 g/mol, XLogP of 1.69, 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]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 62743845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).