3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine

C12H20F3N3O — CID 112727734

IUPAC3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCc1nn(C)c(C)c1CNCCCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-9-11(10(2)18(3)17-9)7-16-5-4-6-19-8-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyXWYVLMLLFZTKHD-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.10
Rot. Bonds7

About 3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine

3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 112727734) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID112727734
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCc1nn(C)c(C)c1CNCCCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-9-11(10(2)18(3)17-9)7-16-5-4-6-19-8-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyXWYVLMLLFZTKHD-UHFFFAOYSA-N
XLogP2.10
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine
CID 61491806
3-propan-2-yloxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
CID 28727158
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
CID 78911426
3-ethoxy-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine;hydrochloride
CID 126965471
3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine
CID 112727542
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 115600667
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pent-4-en-1-amine
CID 78993034
N'-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 113410291
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethoxypropan-1-amine
CID 115576209
1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-N-methylmethanamine
CID 61490781
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 106302883
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxypropan-1-amine
CID 122165875

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine (CID 112727734) is 3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine is Cc1nn(C)c(C)c1CNCCCOCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is XWYVLMLLFZTKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-9-11(10(2)18(3)17-9)7-16-5-4-6-19-8-12(13,14)15/h16H,4-8H2,1-3H3.
What are the key properties of 3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine?
3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 279.31 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 112727734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).