4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine

C12H19F2N — CID 163755786

IUPAC4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine
SMILESCCC1=C(C)C(F)=C(CF)N(C)C(C)C1
InChIInChI=1S/C12H19F2N/c1-5-10-6-8(2)15(4)11(7-13)12(14)9(10)3/h8H,5-7H2,1-4H3
InChIKeyLTXJSGMQCOSXAB-UHFFFAOYSA-N
MW215.29 g/mol
LogP3.59
Rot. Bonds2

About 4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine

4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine (PubChem CID 163755786) has the molecular formula C12H19F2N and a molecular weight of 215.29 g/mol. Its IUPAC name is 4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine.

Molecular Properties

Compound Name4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine
PubChem CID163755786
Molecular FormulaC12H19F2N
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine
SMILESCCC1=C(C)C(F)=C(CF)N(C)C(C)C1
InChIInChI=1S/C12H19F2N/c1-5-10-6-8(2)15(4)11(7-13)12(14)9(10)3/h8H,5-7H2,1-4H3
InChIKeyLTXJSGMQCOSXAB-UHFFFAOYSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine?
The IUPAC name of 4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine (CID 163755786) is 4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine.
What is the SMILES notation for 4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine?
The canonical SMILES for 4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine is CCC1=C(C)C(F)=C(CF)N(C)C(C)C1.
What is the InChIKey of 4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine?
The InChIKey is LTXJSGMQCOSXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N/c1-5-10-6-8(2)15(4)11(7-13)12(14)9(10)3/h8H,5-7H2,1-4H3.
What are the key properties of 4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine?
4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine has a molecular weight of 215.29 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-fluoro-7-(fluoromethyl)-1,2,5-trimethyl-2,3-dihydroazepine is sourced from PubChem (CID 163755786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).