1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane

C16H23ClF2N2 — CID 169249319

IUPAC1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane
SMILESCc1cc(Cl)c(C(C)(C)C)nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C16H23ClF2N2/c1-11-10-12(17)13(15(2,3)4)20-14(11)21-8-5-6-16(18,19)7-9-21/h10H,5-9H2,1-4H3
InChIKeyAXODVNUWRGHTRX-UHFFFAOYSA-N
MW316.82 g/mol
LogP4.97
Rot. Bonds1

About 1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane

1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane (PubChem CID 169249319) has the molecular formula C16H23ClF2N2 and a molecular weight of 316.82 g/mol. Its IUPAC name is 1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane.

Molecular Properties

Compound Name1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane
PubChem CID169249319
Molecular FormulaC16H23ClF2N2
Molecular Weight316.82 g/mol
Exact Mass316.15
IUPAC Name1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane
SMILESCc1cc(Cl)c(C(C)(C)C)nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C16H23ClF2N2/c1-11-10-12(17)13(15(2,3)4)20-14(11)21-8-5-6-16(18,19)7-9-21/h10H,5-9H2,1-4H3
InChIKeyAXODVNUWRGHTRX-UHFFFAOYSA-N
XLogP4.97
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane?
The IUPAC name of 1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane (CID 169249319) is 1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane.
What is the SMILES notation for 1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane?
The canonical SMILES for 1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane is Cc1cc(Cl)c(C(C)(C)C)nc1N1CCCC(F)(F)CC1.
What is the InChIKey of 1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane?
The InChIKey is AXODVNUWRGHTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClF2N2/c1-11-10-12(17)13(15(2,3)4)20-14(11)21-8-5-6-16(18,19)7-9-21/h10H,5-9H2,1-4H3.
What are the key properties of 1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane?
1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane has a molecular weight of 316.82 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane is sourced from PubChem (CID 169249319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).