4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine

C15H19BClF2N3O2 — CID 153321487

IUPAC4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine
SMILESCC(F)(F)n1nc(N)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C15H19BClF2N3O2/c1-13(2)14(3,4)24-16(23-13)8-6-7-9(17)10-11(8)22(15(5,18)19)21-12(10)20/h6-7H,1-5H3,(H2,20,21)
InChIKeyXZBXYWYNYPFCLD-UHFFFAOYSA-N
MW357.60 g/mol
LogP3.14
Rot. Bonds2

About 4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine

4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine (PubChem CID 153321487) has the molecular formula C15H19BClF2N3O2 and a molecular weight of 357.60 g/mol. Its IUPAC name is 4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine.

Molecular Properties

Compound Name4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine
PubChem CID153321487
Molecular FormulaC15H19BClF2N3O2
Molecular Weight357.60 g/mol
Exact Mass357.12
IUPAC Name4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine
SMILESCC(F)(F)n1nc(N)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C15H19BClF2N3O2/c1-13(2)14(3,4)24-16(23-13)8-6-7-9(17)10-11(8)22(15(5,18)19)21-12(10)20/h6-7H,1-5H3,(H2,20,21)
InChIKeyXZBXYWYNYPFCLD-UHFFFAOYSA-N
XLogP3.14
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.60
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane
CID 163449885
N-[4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methanesulfinamide
CID 144668105
3-bromo-6-chloro-2-fluorobenzonitrile;7-bromo-4-chloro-1H-indazol-3-amine;7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-amine;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethanol;hydrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoropropane;hydrate
CID 157397426
2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 99738339
2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142574077
1,3,4-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 123371844
2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 166027283
2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142519018
2,4-dichloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 138987153
2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164885750
6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 130141581
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 51034573

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine?
The IUPAC name of 4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine (CID 153321487) is 4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine.
What is the SMILES notation for 4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine?
The canonical SMILES for 4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine is CC(F)(F)n1nc(N)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21.
What is the InChIKey of 4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine?
The InChIKey is XZBXYWYNYPFCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BClF2N3O2/c1-13(2)14(3,4)24-16(23-13)8-6-7-9(17)10-11(8)22(15(5,18)19)21-12(10)20/h6-7H,1-5H3,(H2,20,21).
What are the key properties of 4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine?
4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine has a molecular weight of 357.60 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine is sourced from PubChem (CID 153321487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).