2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide

C16H15Cl2F3N4 — CID 169368197

IUPAC2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1
InChIInChI=1S/C16H15Cl2F3N4/c17-8-14(22)23-9-5-6-13(11(18)7-9)25-12-4-2-1-3-10(12)15(24-25)16(19,20)21/h5-7H,1-4,8H2,(H2,22,23)
InChIKeyLDRYELDSBGDEII-UHFFFAOYSA-N
MW391.22 g/mol
LogP4.65
Rot. Bonds3

About 2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide

2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide (PubChem CID 169368197) has the molecular formula C16H15Cl2F3N4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide
PubChem CID169368197
Molecular FormulaC16H15Cl2F3N4
Molecular Weight391.22 g/mol
Exact Mass390.06
IUPAC Name2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1
InChIInChI=1S/C16H15Cl2F3N4/c17-8-14(22)23-9-5-6-13(11(18)7-9)25-12-4-2-1-3-10(12)15(24-25)16(19,20)21/h5-7H,1-4,8H2,(H2,22,23)
InChIKeyLDRYELDSBGDEII-UHFFFAOYSA-N
XLogP4.65
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-chloro-N'-[5-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide
CID 169368179
1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 169325956
3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
CID 19626969
1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 168514539
3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol
CID 168595352
3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345395
3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide
CID 59531753
5-(trifluoromethyl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]aniline
CID 19627043
3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
CID 19624456
5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539573
[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanol
CID 24825810
1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 107608587

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide (CID 169368197) is 2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide is N/C(CCl)=N/c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1.
What is the InChIKey of 2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide?
The InChIKey is LDRYELDSBGDEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F3N4/c17-8-14(22)23-9-5-6-13(11(18)7-9)25-12-4-2-1-3-10(12)15(24-25)16(19,20)21/h5-7H,1-4,8H2,(H2,22,23).
What are the key properties of 2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide?
2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide has a molecular weight of 391.22 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide is sourced from PubChem (CID 169368197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).