N-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine

C14H24F3N3 — CID 115518214

IUPACN-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nn(CCCC(F)(F)F)c(C)c1CNC(C)(C)C
InChIInChI=1S/C14H24F3N3/c1-10-12(9-18-13(3,4)5)11(2)20(19-10)8-6-7-14(15,16)17/h18H,6-9H2,1-5H3
InChIKeyPYIRGWKCMBTTBX-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.73
Rot. Bonds5

About N-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 115518214) has the molecular formula C14H24F3N3 and a molecular weight of 291.36 g/mol. Its IUPAC name is N-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID115518214
Molecular FormulaC14H24F3N3
Molecular Weight291.36 g/mol
Exact Mass291.19
IUPAC NameN-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nn(CCCC(F)(F)F)c(C)c1CNC(C)(C)C
InChIInChI=1S/C14H24F3N3/c1-10-12(9-18-13(3,4)5)11(2)20(19-10)8-6-7-14(15,16)17/h18H,6-9H2,1-5H3
InChIKeyPYIRGWKCMBTTBX-UHFFFAOYSA-N
XLogP3.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine (CID 115518214) is N-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine is Cc1nn(CCCC(F)(F)F)c(C)c1CNC(C)(C)C.
What is the InChIKey of N-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is PYIRGWKCMBTTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3/c1-10-12(9-18-13(3,4)5)11(2)20(19-10)8-6-7-14(15,16)17/h18H,6-9H2,1-5H3.
What are the key properties of N-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 291.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 115518214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).