N-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine

C13H22F3N3 — CID 62442348

IUPACN-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
SMILESCC(C)C(CNC(C)(C)C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H22F3N3/c1-9(2)10(8-17-12(3,4)5)19-7-6-11(18-19)13(14,15)16/h6-7,9-10,17H,8H2,1-5H3
InChIKeyXDXJBLAGNDUFSV-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.49
Rot. Bonds4

About N-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine

N-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine (PubChem CID 62442348) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is N-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
PubChem CID62442348
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC NameN-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
SMILESCC(C)C(CNC(C)(C)C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H22F3N3/c1-9(2)10(8-17-12(3,4)5)19-7-6-11(18-19)13(14,15)16/h6-7,9-10,17H,8H2,1-5H3
InChIKeyXDXJBLAGNDUFSV-UHFFFAOYSA-N
XLogP3.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine?
The IUPAC name of N-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine (CID 62442348) is N-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine.
What is the SMILES notation for N-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine?
The canonical SMILES for N-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine is CC(C)C(CNC(C)(C)C)n1ccc(C(F)(F)F)n1.
What is the InChIKey of N-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine?
The InChIKey is XDXJBLAGNDUFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-9(2)10(8-17-12(3,4)5)19-7-6-11(18-19)13(14,15)16/h6-7,9-10,17H,8H2,1-5H3.
What are the key properties of N-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine?
N-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine has a molecular weight of 277.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine is sourced from PubChem (CID 62442348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).