2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine

C11H16F3N3 — CID 66106383

IUPAC2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine
SMILESCC(CCN)CNc1ncccc1C(F)(F)F
InChIInChI=1S/C11H16F3N3/c1-8(4-5-15)7-17-10-9(11(12,13)14)3-2-6-16-10/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,17)
InChIKeyHWLDVBZLHZLTHK-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.50
Rot. Bonds5

About 2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine

2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine (PubChem CID 66106383) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine.

Molecular Properties

Compound Name2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine
PubChem CID66106383
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC Name2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine
SMILESCC(CCN)CNc1ncccc1C(F)(F)F
InChIInChI=1S/C11H16F3N3/c1-8(4-5-15)7-17-10-9(11(12,13)14)3-2-6-16-10/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,17)
InChIKeyHWLDVBZLHZLTHK-UHFFFAOYSA-N
XLogP2.50
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine?
The IUPAC name of 2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine (CID 66106383) is 2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine.
What is the SMILES notation for 2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine?
The canonical SMILES for 2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine is CC(CCN)CNc1ncccc1C(F)(F)F.
What is the InChIKey of 2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine?
The InChIKey is HWLDVBZLHZLTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3/c1-8(4-5-15)7-17-10-9(11(12,13)14)3-2-6-16-10/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,17).
What are the key properties of 2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine?
2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine has a molecular weight of 247.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine is sourced from PubChem (CID 66106383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).