5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine

C18H20F4N2 — CID 139494943

IUPAC5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine
SMILESCC(Cc1ncc(C(C)(C)C)cc1F)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C18H20F4N2/c1-11(12-6-14(9-23-8-12)18(20,21)22)5-16-15(19)7-13(10-24-16)17(2,3)4/h6-11H,5H2,1-4H3
InChIKeyYHCGSRBMWHGXNK-UHFFFAOYSA-N
MW340.36 g/mol
LogP5.28
Rot. Bonds3

About 5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine

5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine (PubChem CID 139494943) has the molecular formula C18H20F4N2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine.

Molecular Properties

Compound Name5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine
PubChem CID139494943
Molecular FormulaC18H20F4N2
Molecular Weight340.36 g/mol
Exact Mass340.16
IUPAC Name5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine
SMILESCC(Cc1ncc(C(C)(C)C)cc1F)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C18H20F4N2/c1-11(12-6-14(9-23-8-12)18(20,21)22)5-16-15(19)7-13(10-24-16)17(2,3)4/h6-11H,5H2,1-4H3
InChIKeyYHCGSRBMWHGXNK-UHFFFAOYSA-N
XLogP5.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.36
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine?
The IUPAC name of 5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine (CID 139494943) is 5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine.
What is the SMILES notation for 5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine?
The canonical SMILES for 5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine is CC(Cc1ncc(C(C)(C)C)cc1F)c1cncc(C(F)(F)F)c1.
What is the InChIKey of 5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine?
The InChIKey is YHCGSRBMWHGXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N2/c1-11(12-6-14(9-23-8-12)18(20,21)22)5-16-15(19)7-13(10-24-16)17(2,3)4/h6-11H,5H2,1-4H3.
What are the key properties of 5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine?
5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine has a molecular weight of 340.36 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-fluoro-2-[2-[5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine is sourced from PubChem (CID 139494943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).