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

C13H21F3N4 — CID 66133618

IUPACN-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCCn1cncc1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N4/c1-2-20-10-18-7-12(20)6-17-5-11-3-4-19(8-11)9-13(14,15)16/h7,10-11,17H,2-6,8-9H2,1H3
InChIKeyVZZNHLDCBKLMGE-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.88
Rot. Bonds6

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

N-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 66133618) has the molecular formula C13H21F3N4 and a molecular weight of 290.33 g/mol. Its IUPAC name is N-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID66133618
Molecular FormulaC13H21F3N4
Molecular Weight290.33 g/mol
Exact Mass290.17
IUPAC NameN-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCCn1cncc1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N4/c1-2-20-10-18-7-12(20)6-17-5-11-3-4-19(8-11)9-13(14,15)16/h7,10-11,17H,2-6,8-9H2,1H3
InChIKeyVZZNHLDCBKLMGE-UHFFFAOYSA-N
XLogP1.88
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethylimidazol-4-yl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 66133411
N-[(3-ethylimidazol-4-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 66133237
N-(1H-imidazol-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 62763735
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855134
N-[(3-methylimidazol-4-yl)methyl]-1-[(3S)-1-propylpyrrolidin-3-yl]methanamine
CID 124682664
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 115885459
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 60855135
N-[[1-[(3-ethylimidazol-4-yl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 66154550
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164
N-[[3-[(1-ethylpyrrolidin-3-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66148610
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60856314
2-cyclohexyl-N-[(3-ethylimidazol-4-yl)methyl]ethanamine
CID 66135055

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 66133618) is N-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is CCn1cncc1CNCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of N-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is VZZNHLDCBKLMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4/c1-2-20-10-18-7-12(20)6-17-5-11-3-4-19(8-11)9-13(14,15)16/h7,10-11,17H,2-6,8-9H2,1H3.
What are the key properties of N-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 290.33 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 66133618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).