1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane

C16H25ClF2N2 — CID 169249191

IUPAC1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane
SMILESCC.Cc1nc(N2CCCC(F)(F)CC2)c(C)c(C)c1Cl
InChIInChI=1S/C14H19ClF2N2.C2H6/c1-9-10(2)13(18-11(3)12(9)15)19-7-4-5-14(16,17)6-8-19;1-2/h4-8H2,1-3H3;1-2H3
InChIKeySONPZDZSPKDWAZ-UHFFFAOYSA-N
MW318.84 g/mol
LogP5.31
Rot. Bonds1

About 1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane

1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane (PubChem CID 169249191) has the molecular formula C16H25ClF2N2 and a molecular weight of 318.84 g/mol. Its IUPAC name is 1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane.

Molecular Properties

Compound Name1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane
PubChem CID169249191
Molecular FormulaC16H25ClF2N2
Molecular Weight318.84 g/mol
Exact Mass318.17
IUPAC Name1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane
SMILESCC.Cc1nc(N2CCCC(F)(F)CC2)c(C)c(C)c1Cl
InChIInChI=1S/C14H19ClF2N2.C2H6/c1-9-10(2)13(18-11(3)12(9)15)19-7-4-5-14(16,17)6-8-19;1-2/h4-8H2,1-3H3;1-2H3
InChIKeySONPZDZSPKDWAZ-UHFFFAOYSA-N
XLogP5.31
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.84
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane?
The IUPAC name of 1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane (CID 169249191) is 1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane.
What is the SMILES notation for 1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane?
The canonical SMILES for 1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane is CC.Cc1nc(N2CCCC(F)(F)CC2)c(C)c(C)c1Cl.
What is the InChIKey of 1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane?
The InChIKey is SONPZDZSPKDWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF2N2.C2H6/c1-9-10(2)13(18-11(3)12(9)15)19-7-4-5-14(16,17)6-8-19;1-2/h4-8H2,1-3H3;1-2H3.
What are the key properties of 1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane?
1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane has a molecular weight of 318.84 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane is sourced from PubChem (CID 169249191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).