7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine

C10H9BrClF2N3S — CID 142466421

IUPAC7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine
SMILESCSNc1nn(CC(F)F)c2c(Br)ccc(Cl)c12
InChIInChI=1S/C10H9BrClF2N3S/c1-18-16-10-8-6(12)3-2-5(11)9(8)17(15-10)4-7(13)14/h2-3,7H,4H2,1H3,(H,15,16)
InChIKeyXJDPYYMAVMQALC-UHFFFAOYSA-N
MW356.62 g/mol
LogP4.41
Rot. Bonds4

About 7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine

7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine (PubChem CID 142466421) has the molecular formula C10H9BrClF2N3S and a molecular weight of 356.62 g/mol. Its IUPAC name is 7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine.

Molecular Properties

Compound Name7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine
PubChem CID142466421
Molecular FormulaC10H9BrClF2N3S
Molecular Weight356.62 g/mol
Exact Mass354.94
IUPAC Name7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine
SMILESCSNc1nn(CC(F)F)c2c(Br)ccc(Cl)c12
InChIInChI=1S/C10H9BrClF2N3S/c1-18-16-10-8-6(12)3-2-5(11)9(8)17(15-10)4-7(13)14/h2-3,7H,4H2,1H3,(H,15,16)
InChIKeyXJDPYYMAVMQALC-UHFFFAOYSA-N
XLogP4.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine?
The IUPAC name of 7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine (CID 142466421) is 7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine.
What is the SMILES notation for 7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine?
The canonical SMILES for 7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine is CSNc1nn(CC(F)F)c2c(Br)ccc(Cl)c12.
What is the InChIKey of 7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine?
The InChIKey is XJDPYYMAVMQALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF2N3S/c1-18-16-10-8-6(12)3-2-5(11)9(8)17(15-10)4-7(13)14/h2-3,7H,4H2,1H3,(H,15,16).
What are the key properties of 7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine?
7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine has a molecular weight of 356.62 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloro-1-(2,2-difluoroethyl)-N-methylsulfanylindazol-3-amine is sourced from PubChem (CID 142466421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).