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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Related Compounds

CID 205586
CID 205586
CID 4761
CID 4761
CID 2181
CID 2181
CID 15664
CID 15664
CID 9794203
CID 9794203
CID 14338
CID 14338
CID 11389
CID 11389
CID 73759
CID 73759
CID 68488
CID 68488
CID 641266
CID 641266
CID 72201045
CID 72201045
CID 161313
CID 161313

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).