6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine

C9H5ClF8N2 — CID 15001668

IUPAC6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine
SMILESNc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)nc1
InChIInChI=1S/C9H5ClF8N2/c10-9(17,18)8(15,16)7(13,14)6(11,12)5-2-1-4(19)3-20-5/h1-3H,19H2
InChIKeyJFYTUBQWJYBNAX-UHFFFAOYSA-N
MW328.59 g/mol
LogP3.86
Rot. Bonds4

About 6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine

6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine (PubChem CID 15001668) has the molecular formula C9H5ClF8N2 and a molecular weight of 328.59 g/mol. Its IUPAC name is 6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine.

Molecular Properties

Compound Name6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine
PubChem CID15001668
Molecular FormulaC9H5ClF8N2
Molecular Weight328.59 g/mol
Exact Mass328.00
IUPAC Name6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine
SMILESNc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)nc1
InChIInChI=1S/C9H5ClF8N2/c10-9(17,18)8(15,16)7(13,14)6(11,12)5-2-1-4(19)3-20-5/h1-3H,19H2
InChIKeyJFYTUBQWJYBNAX-UHFFFAOYSA-N
XLogP3.86
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine?
The IUPAC name of 6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine (CID 15001668) is 6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine.
What is the SMILES notation for 6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine?
The canonical SMILES for 6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine is Nc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)nc1.
What is the InChIKey of 6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine?
The InChIKey is JFYTUBQWJYBNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF8N2/c10-9(17,18)8(15,16)7(13,14)6(11,12)5-2-1-4(19)3-20-5/h1-3H,19H2.
What are the key properties of 6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine?
6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine has a molecular weight of 328.59 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine is sourced from PubChem (CID 15001668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).