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

C14H24F3N3O — CID 61491807

IUPACN-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1CNC(C)C
InChIInChI=1S/C14H24F3N3O/c1-10(2)18-8-13-11(3)19-20(12(13)4)6-5-7-21-9-14(15,16)17/h10,18H,5-9H2,1-4H3
InChIKeyJILLGXJARDXNCC-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.97
Rot. Bonds8

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

N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 61491807) has the molecular formula C14H24F3N3O and a molecular weight of 307.36 g/mol. Its IUPAC name is N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine
PubChem CID61491807
Molecular FormulaC14H24F3N3O
Molecular Weight307.36 g/mol
Exact Mass307.19
IUPAC NameN-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1CNC(C)C
InChIInChI=1S/C14H24F3N3O/c1-10(2)18-8-13-11(3)19-20(12(13)4)6-5-7-21-9-14(15,16)17/h10,18H,5-9H2,1-4H3
InChIKeyJILLGXJARDXNCC-UHFFFAOYSA-N
XLogP2.97
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine (CID 61491807) is N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine is Cc1nn(CCCOCC(F)(F)F)c(C)c1CNC(C)C.
What is the InChIKey of N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is JILLGXJARDXNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O/c1-10(2)18-8-13-11(3)19-20(12(13)4)6-5-7-21-9-14(15,16)17/h10,18H,5-9H2,1-4H3.
What are the key properties of N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine?
N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 307.36 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 61491807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).