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

C9H14F3N3 — CID 62442545

IUPACN-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
SMILESCCC(CNC)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3/c1-3-7(6-13-2)15-5-4-8(14-15)9(10,11)12/h4-5,7,13H,3,6H2,1-2H3
InChIKeyGJQOUBVPVRRVJN-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.07
Rot. Bonds4

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

N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine (PubChem CID 62442545) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
PubChem CID62442545
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC NameN-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
SMILESCCC(CNC)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3/c1-3-7(6-13-2)15-5-4-8(14-15)9(10,11)12/h4-5,7,13H,3,6H2,1-2H3
InChIKeyGJQOUBVPVRRVJN-UHFFFAOYSA-N
XLogP2.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine?
The IUPAC name of N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine (CID 62442545) is N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine.
What is the SMILES notation for N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine?
The canonical SMILES for N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine is CCC(CNC)n1ccc(C(F)(F)F)n1.
What is the InChIKey of N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine?
The InChIKey is GJQOUBVPVRRVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-3-7(6-13-2)15-5-4-8(14-15)9(10,11)12/h4-5,7,13H,3,6H2,1-2H3.
What are the key properties of N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine?
N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine has a molecular weight of 221.23 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine is sourced from PubChem (CID 62442545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).