3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine

C8H12F3N3 — CID 66116451

IUPAC3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCn1cncc1CNCCC(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-14-6-13-5-7(14)4-12-3-2-8(9,10)11/h5-6,12H,2-4H2,1H3
InChIKeySRZFOXMAXDTIDR-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.46
Rot. Bonds4

About 3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine

3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine (PubChem CID 66116451) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
PubChem CID66116451
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCn1cncc1CNCCC(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-14-6-13-5-7(14)4-12-3-2-8(9,10)11/h5-6,12H,2-4H2,1H3
InChIKeySRZFOXMAXDTIDR-UHFFFAOYSA-N
XLogP1.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.46
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

2-cyclopropyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 66118770
N-ethyl-N'-[(3-methylimidazol-4-yl)methyl]propane-1,3-diamine
CID 103510883
N'-[(3-methylimidazol-4-yl)methyl]-N-propylpropane-1,3-diamine
CID 103510884
N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 115516463
(E)-N-[(3-methylimidazol-4-yl)methyl]pent-3-en-1-amine
CID 115628974
N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine
CID 53397214
N-[(3-methylimidazol-4-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 63031421
5,5,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]pentan-1-amine
CID 113327104
2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 115632286
N-[(3-methylimidazol-4-yl)methyl]-3-phenylpropan-1-amine
CID 63000421
3-butoxy-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 115606778
N-[(3-methylimidazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 62998807

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine (CID 66116451) is 3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine is Cn1cncc1CNCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine?
The InChIKey is SRZFOXMAXDTIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-14-6-13-5-7(14)4-12-3-2-8(9,10)11/h5-6,12H,2-4H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine?
3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine has a molecular weight of 207.20 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 66116451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).