1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine

C22H11F10N3 — CID 59514076

IUPAC1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine
SMILESCn1ncc2cc(N(Cc3c(F)c(F)c(F)c(F)c3F)Cc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C22H11F10N3/c1-34-12-3-2-9(4-8(12)5-33-34)35(6-10-13(23)17(27)21(31)18(28)14(10)24)7-11-15(25)19(29)22(32)20(30)16(11)26/h2-5H,6-7H2,1H3
InChIKeyHBNYPTJWHQOPGW-UHFFFAOYSA-N
MW507.33 g/mol
LogP6.17
Rot. Bonds5

About 1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine

1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine (PubChem CID 59514076) has the molecular formula C22H11F10N3 and a molecular weight of 507.33 g/mol. Its IUPAC name is 1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine.

Molecular Properties

Compound Name1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine
PubChem CID59514076
Molecular FormulaC22H11F10N3
Molecular Weight507.33 g/mol
Exact Mass507.08
IUPAC Name1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine
SMILESCn1ncc2cc(N(Cc3c(F)c(F)c(F)c(F)c3F)Cc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C22H11F10N3/c1-34-12-3-2-9(4-8(12)5-33-34)35(6-10-13(23)17(27)21(31)18(28)14(10)24)7-11-15(25)19(29)22(32)20(30)16(11)26/h2-5H,6-7H2,1H3
InChIKeyHBNYPTJWHQOPGW-UHFFFAOYSA-N
XLogP6.17
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.33
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine?
The IUPAC name of 1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine (CID 59514076) is 1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine.
What is the SMILES notation for 1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine?
The canonical SMILES for 1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine is Cn1ncc2cc(N(Cc3c(F)c(F)c(F)c(F)c3F)Cc3c(F)c(F)c(F)c(F)c3F)ccc21.
What is the InChIKey of 1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine?
The InChIKey is HBNYPTJWHQOPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F10N3/c1-34-12-3-2-9(4-8(12)5-33-34)35(6-10-13(23)17(27)21(31)18(28)14(10)24)7-11-15(25)19(29)22(32)20(30)16(11)26/h2-5H,6-7H2,1H3.
What are the key properties of 1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine?
1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine has a molecular weight of 507.33 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N,N-bis[(2,3,4,5,6-pentafluorophenyl)methyl]indazol-5-amine is sourced from PubChem (CID 59514076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).