4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine

C11H18F3N3O — CID 104705500

IUPAC4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine
SMILESCOc1c(CNC(C)CC(F)(F)F)c(C)nn1C
InChIInChI=1S/C11H18F3N3O/c1-7(5-11(12,13)14)15-6-9-8(2)16-17(3)10(9)18-4/h7,15H,5-6H2,1-4H3
InChIKeyLWEHVABSAICYIM-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.17
Rot. Bonds5

About 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine

4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine (PubChem CID 104705500) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine
PubChem CID104705500
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC Name4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine
SMILESCOc1c(CNC(C)CC(F)(F)F)c(C)nn1C
InChIInChI=1S/C11H18F3N3O/c1-7(5-11(12,13)14)15-6-9-8(2)16-17(3)10(9)18-4/h7,15H,5-6H2,1-4H3
InChIKeyLWEHVABSAICYIM-UHFFFAOYSA-N
XLogP2.17
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methoxy-1,3-dimethyl-1H-pyrazol-4-yl)methanamine
CID 28965606
N-[3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]propyl]methanesulfonamide
CID 51104849
N-[3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]propyl]-N-methylmethanesulfonamide
CID 51105058
4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide
CID 51105361
n-((5-Methoxy-1,3-dimethyl-1h-pyrazol-4-yl)methyl)-2-(methylsulfonyl)ethan-1-amine
CID 51105378
N-[3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]propyl]ethanesulfonamide
CID 53543887
1,3-Diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine
CID 91648307
1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 97833102
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 115600694
N-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine
CID 119114796
5-(Difluoromethoxy)-1,3,4-trimethylpyrazole
CID 21353511
5-(Difluoromethoxy)-1,4-dimethyl-3-(trifluoromethyl)-1H-pyrazole
CID 23075667

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine (CID 104705500) is 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine is COc1c(CNC(C)CC(F)(F)F)c(C)nn1C.
What is the InChIKey of 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine?
The InChIKey is LWEHVABSAICYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-7(5-11(12,13)14)15-6-9-8(2)16-17(3)10(9)18-4/h7,15H,5-6H2,1-4H3.
What are the key properties of 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine?
4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine has a molecular weight of 265.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 104705500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).