2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide

C16H16Cl2F3N5 — CID 169367074

IUPAC2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccccc1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H16Cl2F3N5/c17-8-14(22)26-13-4-2-1-3-12(13)23-5-6-24-15-11(18)7-10(9-25-15)16(19,20)21/h1-4,7,9,23H,5-6,8H2,(H2,22,26)(H,24,25)
InChIKeyFFNSKNWXHQNDPW-UHFFFAOYSA-N
MW406.24 g/mol
LogP4.51
Rot. Bonds7

About 2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide

2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide (PubChem CID 169367074) has the molecular formula C16H16Cl2F3N5 and a molecular weight of 406.24 g/mol. Its IUPAC name is 2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide
PubChem CID169367074
Molecular FormulaC16H16Cl2F3N5
Molecular Weight406.24 g/mol
Exact Mass405.07
IUPAC Name2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccccc1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H16Cl2F3N5/c17-8-14(22)26-13-4-2-1-3-12(13)23-5-6-24-15-11(18)7-10(9-25-15)16(19,20)21/h1-4,7,9,23H,5-6,8H2,(H2,22,26)(H,24,25)
InChIKeyFFNSKNWXHQNDPW-UHFFFAOYSA-N
XLogP4.51
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine
CID 2783012
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl carbamate
CID 83204495
3-chloro-N-(5-chloropentyl)-5-(trifluoromethyl)pyridin-2-amine
CID 107320716
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 27888731
5-[[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538481
5-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]furan-2-carbaldehyde
CID 169333603
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-iodobenzamide
CID 26373720
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]formamide
CID 145422813
2-chloro-N-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]benzamide
CID 27888885
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide (CID 169367074) is 2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide is N/C(CCl)=N/c1ccccc1NCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide?
The InChIKey is FFNSKNWXHQNDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2F3N5/c17-8-14(22)26-13-4-2-1-3-12(13)23-5-6-24-15-11(18)7-10(9-25-15)16(19,20)21/h1-4,7,9,23H,5-6,8H2,(H2,22,26)(H,24,25).
What are the key properties of 2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide?
2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide has a molecular weight of 406.24 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide is sourced from PubChem (CID 169367074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).