N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine

C12H15F3N4O2 — CID 106749753

IUPACN-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCCCNC1CC1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)11-6-9(10(7-18-11)19(20)21)17-5-1-4-16-8-2-3-8/h6-8,16H,1-5H2,(H,17,18)
InChIKeyHYJAMBHGEUOTHN-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.56
Rot. Bonds7

About N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine

N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine (PubChem CID 106749753) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine
PubChem CID106749753
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC NameN-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCCCNC1CC1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)11-6-9(10(7-18-11)19(20)21)17-5-1-4-16-8-2-3-8/h6-8,16H,1-5H2,(H,17,18)
InChIKeyHYJAMBHGEUOTHN-UHFFFAOYSA-N
XLogP2.56
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid
CID 106748628
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832565
N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749635
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106750006
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749939
3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106832611
2-[2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]ethoxy]acetic acid
CID 106748637
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine
CID 66278299

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine?
The IUPAC name of N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine (CID 106749753) is N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine.
What is the SMILES notation for N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine?
The canonical SMILES for N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine is O=[N+]([O-])c1cnc(C(F)(F)F)cc1NCCCNC1CC1.
What is the InChIKey of N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine?
The InChIKey is HYJAMBHGEUOTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c13-12(14,15)11-6-9(10(7-18-11)19(20)21)17-5-1-4-16-8-2-3-8/h6-8,16H,1-5H2,(H,17,18).
What are the key properties of N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine?
N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine has a molecular weight of 304.27 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine is sourced from PubChem (CID 106749753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).