2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine

C16H11ClF7N — CID 173054784

IUPAC2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine
SMILESCc1cc(C)c(-c2ccnc(Cl)c2)c(C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H11ClF7N/c1-8-5-9(2)13(10-3-4-25-12(17)7-10)11(6-8)14(18,15(19,20)21)16(22,23)24/h3-7H,1-2H3
InChIKeyFRLVTFAYSBZHEZ-UHFFFAOYSA-N
MW385.71 g/mol
LogP6.31
Rot. Bonds2

About 2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine

2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine (PubChem CID 173054784) has the molecular formula C16H11ClF7N and a molecular weight of 385.71 g/mol. Its IUPAC name is 2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine.

Molecular Properties

Compound Name2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine
PubChem CID173054784
Molecular FormulaC16H11ClF7N
Molecular Weight385.71 g/mol
Exact Mass385.05
IUPAC Name2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine
SMILESCc1cc(C)c(-c2ccnc(Cl)c2)c(C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H11ClF7N/c1-8-5-9(2)13(10-3-4-25-12(17)7-10)11(6-8)14(18,15(19,20)21)16(22,23)24/h3-7H,1-2H3
InChIKeyFRLVTFAYSBZHEZ-UHFFFAOYSA-N
XLogP6.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.71
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine?
The IUPAC name of 2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine (CID 173054784) is 2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine.
What is the SMILES notation for 2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine?
The canonical SMILES for 2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine is Cc1cc(C)c(-c2ccnc(Cl)c2)c(C(F)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine?
The InChIKey is FRLVTFAYSBZHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF7N/c1-8-5-9(2)13(10-3-4-25-12(17)7-10)11(6-8)14(18,15(19,20)21)16(22,23)24/h3-7H,1-2H3.
What are the key properties of 2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine?
2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine has a molecular weight of 385.71 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4,6-dimethylphenyl]pyridine is sourced from PubChem (CID 173054784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).