N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine

C15H22F3N3 — CID 63050917

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
SMILESCN1CCC(N(C)C(CN)c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C15H22F3N3/c1-20-5-3-11(4-6-20)21(2)14(9-19)10-7-12(16)15(18)13(17)8-10/h7-8,11,14H,3-6,9,19H2,1-2H3
InChIKeyPUJNUKLEXZLWAQ-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.13
Rot. Bonds4

About N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine

N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine (PubChem CID 63050917) has the molecular formula C15H22F3N3 and a molecular weight of 301.36 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
PubChem CID63050917
Molecular FormulaC15H22F3N3
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
SMILESCN1CCC(N(C)C(CN)c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C15H22F3N3/c1-20-5-3-11(4-6-20)21(2)14(9-19)10-7-12(16)15(18)13(17)8-10/h7-8,11,14H,3-6,9,19H2,1-2H3
InChIKeyPUJNUKLEXZLWAQ-UHFFFAOYSA-N
XLogP2.13
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine (CID 63050917) is N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine is CN1CCC(N(C)C(CN)c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
The InChIKey is PUJNUKLEXZLWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3/c1-20-5-3-11(4-6-20)21(2)14(9-19)10-7-12(16)15(18)13(17)8-10/h7-8,11,14H,3-6,9,19H2,1-2H3.
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine has a molecular weight of 301.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 63050917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).