4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane

C12H23F2N — CID 135255518

IUPAC4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane
SMILESCCC(C)(C)N1CCCC(F)(CF)CC1
InChIInChI=1S/C12H23F2N/c1-4-11(2,3)15-8-5-6-12(14,10-13)7-9-15/h4-10H2,1-3H3
InChIKeyPPIIVISMABSZJK-UHFFFAOYSA-N
MW219.32 g/mol
LogP3.34
Rot. Bonds3

About 4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane

4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane (PubChem CID 135255518) has the molecular formula C12H23F2N and a molecular weight of 219.32 g/mol. Its IUPAC name is 4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane.

Molecular Properties

Compound Name4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane
PubChem CID135255518
Molecular FormulaC12H23F2N
Molecular Weight219.32 g/mol
Exact Mass219.18
IUPAC Name4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane
SMILESCCC(C)(C)N1CCCC(F)(CF)CC1
InChIInChI=1S/C12H23F2N/c1-4-11(2,3)15-8-5-6-12(14,10-13)7-9-15/h4-10H2,1-3H3
InChIKeyPPIIVISMABSZJK-UHFFFAOYSA-N
XLogP3.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane?
The IUPAC name of 4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane (CID 135255518) is 4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane.
What is the SMILES notation for 4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane?
The canonical SMILES for 4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane is CCC(C)(C)N1CCCC(F)(CF)CC1.
What is the InChIKey of 4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane?
The InChIKey is PPIIVISMABSZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N/c1-4-11(2,3)15-8-5-6-12(14,10-13)7-9-15/h4-10H2,1-3H3.
What are the key properties of 4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane?
4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane has a molecular weight of 219.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(fluoromethyl)-1-(2-methylbutan-2-yl)azepane is sourced from PubChem (CID 135255518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).