N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine

C13H19ClF3N3 — CID 158421332

IUPACN'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine
SMILESCC(C)(C)NCCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H19ClF3N3/c1-12(2,3)20-6-4-5-18-11-10(14)7-9(8-19-11)13(15,16)17/h7-8,20H,4-6H2,1-3H3,(H,18,19)
InChIKeyYAPZJCGZGGBIPQ-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.94
Rot. Bonds5

About N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine

N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine (PubChem CID 158421332) has the molecular formula C13H19ClF3N3 and a molecular weight of 309.76 g/mol. Its IUPAC name is N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine
PubChem CID158421332
Molecular FormulaC13H19ClF3N3
Molecular Weight309.76 g/mol
Exact Mass309.12
IUPAC NameN'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine
SMILESCC(C)(C)NCCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H19ClF3N3/c1-12(2,3)20-6-4-5-18-11-10(14)7-9(8-19-11)13(15,16)17/h7-8,20H,4-6H2,1-3H3,(H,18,19)
InChIKeyYAPZJCGZGGBIPQ-UHFFFAOYSA-N
XLogP3.94
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(5-chloropentyl)-5-(trifluoromethyl)pyridin-2-amine
CID 107320716
N-(3-butoxypropyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine
CID 115569610
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
3-chloro-N-(3-cyclopentylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 106012866
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
CID 53410038
3-chloro-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 28522071
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]methanesulfonamide
CID 3847361
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]formamide
CID 145422813
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol
CID 43388784
3-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 103703845
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl carbamate
CID 83204495
2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine
CID 2783012

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine?
The IUPAC name of N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine (CID 158421332) is N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine.
What is the SMILES notation for N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine?
The canonical SMILES for N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine is CC(C)(C)NCCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine?
The InChIKey is YAPZJCGZGGBIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF3N3/c1-12(2,3)20-6-4-5-18-11-10(14)7-9(8-19-11)13(15,16)17/h7-8,20H,4-6H2,1-3H3,(H,18,19).
What are the key properties of N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine?
N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine has a molecular weight of 309.76 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine is sourced from PubChem (CID 158421332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).