2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline

C9H6Cl2F3N5 — CID 61352880

IUPAC2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESNc1cc(-c2nnnn2CC(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C9H6Cl2F3N5/c10-5-1-4(2-6(15)7(5)11)8-16-17-18-19(8)3-9(12,13)14/h1-2H,3,15H2
InChIKeyPNQCMVUORRGSEX-UHFFFAOYSA-N
MW312.08 g/mol
LogP2.79
Rot. Bonds2

About 2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline

2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (PubChem CID 61352880) has the molecular formula C9H6Cl2F3N5 and a molecular weight of 312.08 g/mol. Its IUPAC name is 2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
PubChem CID61352880
Molecular FormulaC9H6Cl2F3N5
Molecular Weight312.08 g/mol
Exact Mass311.00
IUPAC Name2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESNc1cc(-c2nnnn2CC(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C9H6Cl2F3N5/c10-5-1-4(2-6(15)7(5)11)8-16-17-18-19(8)3-9(12,13)14/h1-2H,3,15H2
InChIKeyPNQCMVUORRGSEX-UHFFFAOYSA-N
XLogP2.79
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The IUPAC name of 2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (CID 61352880) is 2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is Nc1cc(-c2nnnn2CC(F)(F)F)cc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The InChIKey is PNQCMVUORRGSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F3N5/c10-5-1-4(2-6(15)7(5)11)8-16-17-18-19(8)3-9(12,13)14/h1-2H,3,15H2.
What are the key properties of 2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline has a molecular weight of 312.08 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61352880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).