3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine

C12H24F3N3 — CID 55004402

IUPAC3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
SMILESCCN1CCC(N(C)C(CCN)C(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3/c1-3-18-8-5-10(6-9-18)17(2)11(4-7-16)12(13,14)15/h10-11H,3-9,16H2,1-2H3
InChIKeyUMHHFTWZTYSJTP-UHFFFAOYSA-N
MW267.34 g/mol
LogP1.68
Rot. Bonds5

About 3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine

3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine (PubChem CID 55004402) has the molecular formula C12H24F3N3 and a molecular weight of 267.34 g/mol. Its IUPAC name is 3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
PubChem CID55004402
Molecular FormulaC12H24F3N3
Molecular Weight267.34 g/mol
Exact Mass267.19
IUPAC Name3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
SMILESCCN1CCC(N(C)C(CCN)C(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3/c1-3-18-8-5-10(6-9-18)17(2)11(4-7-16)12(13,14)15/h10-11H,3-9,16H2,1-2H3
InChIKeyUMHHFTWZTYSJTP-UHFFFAOYSA-N
XLogP1.68
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine (CID 55004402) is 3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine is CCN1CCC(N(C)C(CCN)C(F)(F)F)CC1.
What is the InChIKey of 3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine?
The InChIKey is UMHHFTWZTYSJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3/c1-3-18-8-5-10(6-9-18)17(2)11(4-7-16)12(13,14)15/h10-11H,3-9,16H2,1-2H3.
What are the key properties of 3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine?
3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine has a molecular weight of 267.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 55004402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).