4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide

C11H9BrF3N3O — CID 175459731

IUPAC4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide
SMILESNNC(=O)c1cc2c(Br)cccc2n1C(F)C(F)F
InChIInChI=1S/C11H9BrF3N3O/c12-6-2-1-3-7-5(6)4-8(11(19)17-16)18(7)10(15)9(13)14/h1-4,9-10H,16H2,(H,17,19)
InChIKeyFXAKKZKWXRHWTP-UHFFFAOYSA-N
MW336.11 g/mol
LogP2.74
Rot. Bonds3

About 4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide

4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide (PubChem CID 175459731) has the molecular formula C11H9BrF3N3O and a molecular weight of 336.11 g/mol. Its IUPAC name is 4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide
PubChem CID175459731
Molecular FormulaC11H9BrF3N3O
Molecular Weight336.11 g/mol
Exact Mass334.99
IUPAC Name4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide
SMILESNNC(=O)c1cc2c(Br)cccc2n1C(F)C(F)F
InChIInChI=1S/C11H9BrF3N3O/c12-6-2-1-3-7-5(6)4-8(11(19)17-16)18(7)10(15)9(13)14/h1-4,9-10H,16H2,(H,17,19)
InChIKeyFXAKKZKWXRHWTP-UHFFFAOYSA-N
XLogP2.74
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide?
The IUPAC name of 4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide (CID 175459731) is 4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide?
The canonical SMILES for 4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide is NNC(=O)c1cc2c(Br)cccc2n1C(F)C(F)F.
What is the InChIKey of 4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide?
The InChIKey is FXAKKZKWXRHWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O/c12-6-2-1-3-7-5(6)4-8(11(19)17-16)18(7)10(15)9(13)14/h1-4,9-10H,16H2,(H,17,19).
What are the key properties of 4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide?
4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide has a molecular weight of 336.11 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1,2,2-trifluoroethyl)indole-2-carbohydrazide is sourced from PubChem (CID 175459731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).