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

C18H23F3N4 — CID 53325442

IUPACN'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine
SMILESCC(c1ccccn1)N(CCCCN)Cc1ncccc1C(F)(F)F
InChIInChI=1S/C18H23F3N4/c1-14(16-8-2-4-10-23-16)25(12-5-3-9-22)13-17-15(18(19,20)21)7-6-11-24-17/h2,4,6-8,10-11,14H,3,5,9,12-13,22H2,1H3
InChIKeyNXOVWJQOIFZYII-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.80
Rot. Bonds8

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

N'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine (PubChem CID 53325442) has the molecular formula C18H23F3N4 and a molecular weight of 352.40 g/mol. Its IUPAC name is N'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine
PubChem CID53325442
Molecular FormulaC18H23F3N4
Molecular Weight352.40 g/mol
Exact Mass352.19
IUPAC NameN'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine
SMILESCC(c1ccccn1)N(CCCCN)Cc1ncccc1C(F)(F)F
InChIInChI=1S/C18H23F3N4/c1-14(16-8-2-4-10-23-16)25(12-5-3-9-22)13-17-15(18(19,20)21)7-6-11-24-17/h2,4,6-8,10-11,14H,3,5,9,12-13,22H2,1H3
InChIKeyNXOVWJQOIFZYII-UHFFFAOYSA-N
XLogP3.80
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine?
The IUPAC name of N'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine (CID 53325442) is N'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine.
What is the SMILES notation for N'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine?
The canonical SMILES for N'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine is CC(c1ccccn1)N(CCCCN)Cc1ncccc1C(F)(F)F.
What is the InChIKey of N'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine?
The InChIKey is NXOVWJQOIFZYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4/c1-14(16-8-2-4-10-23-16)25(12-5-3-9-22)13-17-15(18(19,20)21)7-6-11-24-17/h2,4,6-8,10-11,14H,3,5,9,12-13,22H2,1H3.
What are the key properties of N'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine?
N'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine has a molecular weight of 352.40 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-pyridin-2-ylethyl)-N'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]butane-1,4-diamine is sourced from PubChem (CID 53325442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).