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

C10H8Cl2F3N5 — CID 63227292

IUPAC2,3-dichloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
SMILESNc1cc(-c2nnnn2CCC(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C10H8Cl2F3N5/c11-6-3-5(4-7(16)8(6)12)9-17-18-19-20(9)2-1-10(13,14)15/h3-4H,1-2,16H2
InChIKeyMEJVIOMXYZHDSJ-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.18
Rot. Bonds3

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

2,3-dichloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline (PubChem CID 63227292) has the molecular formula C10H8Cl2F3N5 and a molecular weight of 326.11 g/mol. Its IUPAC name is 2,3-dichloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2,3-dichloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
PubChem CID63227292
Molecular FormulaC10H8Cl2F3N5
Molecular Weight326.11 g/mol
Exact Mass325.01
IUPAC Name2,3-dichloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
SMILESNc1cc(-c2nnnn2CCC(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C10H8Cl2F3N5/c11-6-3-5(4-7(16)8(6)12)9-17-18-19-20(9)2-1-10(13,14)15/h3-4H,1-2,16H2
InChIKeyMEJVIOMXYZHDSJ-UHFFFAOYSA-N
XLogP3.18
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.18
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-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The IUPAC name of 2,3-dichloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline (CID 63227292) is 2,3-dichloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2,3-dichloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2,3-dichloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline is Nc1cc(-c2nnnn2CCC(F)(F)F)cc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The InChIKey is MEJVIOMXYZHDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F3N5/c11-6-3-5(4-7(16)8(6)12)9-17-18-19-20(9)2-1-10(13,14)15/h3-4H,1-2,16H2.
What are the key properties of 2,3-dichloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
2,3-dichloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline has a molecular weight of 326.11 g/mol, XLogP of 3.18, 3 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-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 63227292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).