N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine

C10H16F3N3 — CID 115516463

IUPACN-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCCn1cncc1CNCCCC(F)(F)F
InChIInChI=1S/C10H16F3N3/c1-2-16-8-15-7-9(16)6-14-5-3-4-10(11,12)13/h7-8,14H,2-6H2,1H3
InChIKeyWBYNLQUGZWNZSF-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.34
Rot. Bonds6

About N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 115516463) has the molecular formula C10H16F3N3 and a molecular weight of 235.25 g/mol. Its IUPAC name is N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID115516463
Molecular FormulaC10H16F3N3
Molecular Weight235.25 g/mol
Exact Mass235.13
IUPAC NameN-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCCn1cncc1CNCCCC(F)(F)F
InChIInChI=1S/C10H16F3N3/c1-2-16-8-15-7-9(16)6-14-5-3-4-10(11,12)13/h7-8,14H,2-6H2,1H3
InChIKeyWBYNLQUGZWNZSF-UHFFFAOYSA-N
XLogP2.34
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethylimidazol-4-yl)methyl]pentan-1-amine
CID 66118440
3-cyclopentyl-N-[(3-ethylimidazol-4-yl)methyl]propan-1-amine
CID 106008076
5,5,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]pentan-1-amine
CID 113327104
5-[(3-ethylimidazol-4-yl)methylamino]pentanamide
CID 106233413
3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 66116451
2-cyclohexyl-N-[(3-ethylimidazol-4-yl)methyl]ethanamine
CID 66135055
N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine
CID 114132517
3-[(3-ethylimidazol-4-yl)methylamino]-2-methylpropane-1,2-diol
CID 66168390
3-[(3-ethylimidazol-4-yl)methylamino]-N-propylpropanamide
CID 66135289
N-[(3-ethylimidazol-4-yl)methyl]-1-(4-methylphenyl)methanamine
CID 66116948
N-[(3-ethylimidazol-4-yl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106395446
1-(2-chlorophenyl)-N-[(3-ethylimidazol-4-yl)methyl]methanamine
CID 66118854

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 115516463) is N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine is CCn1cncc1CNCCCC(F)(F)F.
What is the InChIKey of N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is WBYNLQUGZWNZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3/c1-2-16-8-15-7-9(16)6-14-5-3-4-10(11,12)13/h7-8,14H,2-6H2,1H3.
What are the key properties of N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 235.25 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 115516463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).