N-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C12H19F3N4 — CID 63001257

IUPACN-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCn1cncc1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N4/c1-18-9-17-6-11(18)5-16-4-10-2-3-19(7-10)8-12(13,14)15/h6,9-10,16H,2-5,7-8H2,1H3
InChIKeyRZNZANXJDSJDJA-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.39
Rot. Bonds5

About N-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 63001257) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID63001257
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCn1cncc1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N4/c1-18-9-17-6-11(18)5-16-4-10-2-3-19(7-10)8-12(13,14)15/h6,9-10,16H,2-5,7-8H2,1H3
InChIKeyRZNZANXJDSJDJA-UHFFFAOYSA-N
XLogP1.39
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 63001257) is N-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is Cn1cncc1CNCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is RZNZANXJDSJDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-18-9-17-6-11(18)5-16-4-10-2-3-19(7-10)8-12(13,14)15/h6,9-10,16H,2-5,7-8H2,1H3.
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 276.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 63001257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).