2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine

C14H16F3N3O — CID 61214878

IUPAC2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
SMILESCn1ccnc1CCNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O/c1-20-9-8-19-13(20)6-7-18-10-11-2-4-12(5-3-11)21-14(15,16)17/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyXAXBHGCNPJAUBN-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.65
Rot. Bonds6

About 2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine

2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine (PubChem CID 61214878) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
PubChem CID61214878
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
SMILESCn1ccnc1CCNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O/c1-20-9-8-19-13(20)6-7-18-10-11-2-4-12(5-3-11)21-14(15,16)17/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyXAXBHGCNPJAUBN-UHFFFAOYSA-N
XLogP2.65
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylimidazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437741
N-[[4-(difluoromethyl)phenyl]methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 115523870
N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527116
N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline
CID 61214429
N-[4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenyl]acetamide
CID 61214869
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 81146312
N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305
2-pyridin-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28579124
2-(1-methylimidazol-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 61214868
3,3,3-trifluoro-N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 64554814
3-(1-methylimidazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 105049951
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 83235355

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine (CID 61214878) is 2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine is Cn1ccnc1CCNCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine?
The InChIKey is XAXBHGCNPJAUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-20-9-8-19-13(20)6-7-18-10-11-2-4-12(5-3-11)21-14(15,16)17/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of 2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine?
2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine has a molecular weight of 299.30 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 61214878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).