4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine

C10H16F3N3 — CID 115516455

IUPAC4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine
SMILESCC(NCCCC(F)(F)F)c1nccn1C
InChIInChI=1S/C10H16F3N3/c1-8(9-15-6-7-16(9)2)14-5-3-4-10(11,12)13/h6-8,14H,3-5H2,1-2H3
InChIKeyLRMNOEDWDYBUAK-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.41
Rot. Bonds5

About 4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine

4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine (PubChem CID 115516455) has the molecular formula C10H16F3N3 and a molecular weight of 235.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine
PubChem CID115516455
Molecular FormulaC10H16F3N3
Molecular Weight235.25 g/mol
Exact Mass235.13
IUPAC Name4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine
SMILESCC(NCCCC(F)(F)F)c1nccn1C
InChIInChI=1S/C10H16F3N3/c1-8(9-15-6-7-16(9)2)14-5-3-4-10(11,12)13/h6-8,14H,3-5H2,1-2H3
InChIKeyLRMNOEDWDYBUAK-UHFFFAOYSA-N
XLogP2.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.41
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-[1-(1-methylimidazol-2-yl)ethyl]pent-4-yn-1-amine
CID 103914331
2,2-difluoro-3-[1-(1-methylimidazol-2-yl)ethylamino]propan-1-ol
CID 104860530
5-[1-(1-methylimidazol-2-yl)ethylamino]pentanamide
CID 106234642
2-methyl-1-[1-(1-methylimidazol-2-yl)ethylamino]propan-2-ol
CID 65104045
N-(2-ethylsulfonylethyl)-1-(1-methylimidazol-2-yl)ethanamine
CID 103913887
4,4,4-trifluoro-1-(1-methylimidazol-2-yl)butan-1-amine
CID 79952736
4,4,4-trifluoro-1-(1-methylimidazol-2-yl)butan-1-ol
CID 79954074
3,3-dimethyl-4-[1-(1-methylimidazol-2-yl)ethylamino]butan-1-ol
CID 115901187
N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548472
N-[1-(1-methylimidazol-2-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115901512
4,4,4-trifluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]butan-1-amine
CID 106757998
2-methyl-3-[1-(1-methylimidazol-2-yl)ethylamino]propane-1,2-diol
CID 66169614

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine (CID 115516455) is 4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine is CC(NCCCC(F)(F)F)c1nccn1C.
What is the InChIKey of 4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine?
The InChIKey is LRMNOEDWDYBUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3/c1-8(9-15-6-7-16(9)2)14-5-3-4-10(11,12)13/h6-8,14H,3-5H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine?
4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine has a molecular weight of 235.25 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine is sourced from PubChem (CID 115516455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).