2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine

C14H14ClF3N4 — CID 2783012

IUPAC2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine
SMILESNc1ccccc1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H14ClF3N4/c15-10-7-9(14(16,17)18)8-22-13(10)21-6-5-20-12-4-2-1-3-11(12)19/h1-4,7-8,20H,5-6,19H2,(H,21,22)
InChIKeySMSDUHQTFQPUBO-UHFFFAOYSA-N
MW330.74 g/mol
LogP3.86
Rot. Bonds5

About 2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine

2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine (PubChem CID 2783012) has the molecular formula C14H14ClF3N4 and a molecular weight of 330.74 g/mol. Its IUPAC name is 2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine
PubChem CID2783012
Molecular FormulaC14H14ClF3N4
Molecular Weight330.74 g/mol
Exact Mass330.09
IUPAC Name2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine
SMILESNc1ccccc1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H14ClF3N4/c15-10-7-9(14(16,17)18)8-22-13(10)21-6-5-20-12-4-2-1-3-11(12)19/h1-4,7-8,20H,5-6,19H2,(H,21,22)
InChIKeySMSDUHQTFQPUBO-UHFFFAOYSA-N
XLogP3.86
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide
CID 169367074
5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde
CID 169333603
5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538481
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]formamide
CID 145422813
3-chloro-N-(5-chloropentyl)-5-(trifluoromethyl)pyridin-2-amine
CID 107320716
N-[(4-aminophenyl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-amine
CID 60876439
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 27888731
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]-2-iodobenzamide
CID 26373720
N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine
CID 158421332
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl carbamate
CID 83204495

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine (CID 2783012) is 2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine is Nc1ccccc1NCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine?
The InChIKey is SMSDUHQTFQPUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4/c15-10-7-9(14(16,17)18)8-22-13(10)21-6-5-20-12-4-2-1-3-11(12)19/h1-4,7-8,20H,5-6,19H2,(H,21,22).
What are the key properties of 2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine?
2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine has a molecular weight of 330.74 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine is sourced from PubChem (CID 2783012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).