3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine

C9H8Cl3F3N2 — CID 102751644

IUPAC3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine
SMILESFC(F)(F)CCCNc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H8Cl3F3N2/c10-5-4-6(11)8(17-7(5)12)16-3-1-2-9(13,14)15/h4H,1-3H2,(H,16,17)
InChIKeyMVKGXVWXFWGACR-UHFFFAOYSA-N
MW307.53 g/mol
LogP4.80
Rot. Bonds4

About 3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine

3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine (PubChem CID 102751644) has the molecular formula C9H8Cl3F3N2 and a molecular weight of 307.53 g/mol. Its IUPAC name is 3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine
PubChem CID102751644
Molecular FormulaC9H8Cl3F3N2
Molecular Weight307.53 g/mol
Exact Mass305.97
IUPAC Name3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine
SMILESFC(F)(F)CCCNc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H8Cl3F3N2/c10-5-4-6(11)8(17-7(5)12)16-3-1-2-9(13,14)15/h4H,1-3H2,(H,16,17)
InChIKeyMVKGXVWXFWGACR-UHFFFAOYSA-N
XLogP4.80
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine (CID 102751644) is 3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine is FC(F)(F)CCCNc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine?
The InChIKey is MVKGXVWXFWGACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3F3N2/c10-5-4-6(11)8(17-7(5)12)16-3-1-2-9(13,14)15/h4H,1-3H2,(H,16,17).
What are the key properties of 3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine?
3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine has a molecular weight of 307.53 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-N-(4,4,4-trifluorobutyl)pyridin-2-amine is sourced from PubChem (CID 102751644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).