1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane

C15H20ClF5N2 — CID 169249381

IUPAC1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane
SMILESCC.Cc1cc(Cl)c(C(F)(F)F)nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C13H14ClF5N2.C2H6/c1-8-7-9(14)10(13(17,18)19)20-11(8)21-5-2-3-12(15,16)4-6-21;1-2/h7H,2-6H2,1H3;1-2H3
InChIKeyZNUPDKGGOCTKBP-UHFFFAOYSA-N
MW358.78 g/mol
LogP5.71
Rot. Bonds1

About 1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane

1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane (PubChem CID 169249381) has the molecular formula C15H20ClF5N2 and a molecular weight of 358.78 g/mol. Its IUPAC name is 1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane.

Molecular Properties

Compound Name1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane
PubChem CID169249381
Molecular FormulaC15H20ClF5N2
Molecular Weight358.78 g/mol
Exact Mass358.12
IUPAC Name1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane
SMILESCC.Cc1cc(Cl)c(C(F)(F)F)nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C13H14ClF5N2.C2H6/c1-8-7-9(14)10(13(17,18)19)20-11(8)21-5-2-3-12(15,16)4-6-21;1-2/h7H,2-6H2,1H3;1-2H3
InChIKeyZNUPDKGGOCTKBP-UHFFFAOYSA-N
XLogP5.71
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.78
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane?
The IUPAC name of 1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane (CID 169249381) is 1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane.
What is the SMILES notation for 1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane?
The canonical SMILES for 1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane is CC.Cc1cc(Cl)c(C(F)(F)F)nc1N1CCCC(F)(F)CC1.
What is the InChIKey of 1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane?
The InChIKey is ZNUPDKGGOCTKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF5N2.C2H6/c1-8-7-9(14)10(13(17,18)19)20-11(8)21-5-2-3-12(15,16)4-6-21;1-2/h7H,2-6H2,1H3;1-2H3.
What are the key properties of 1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane?
1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane has a molecular weight of 358.78 g/mol, XLogP of 5.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane is sourced from PubChem (CID 169249381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).