6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine

C15H20FN — CID 143252914

IUPAC6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine
SMILESCC1=C(F)CN(CCc2ccccc2)CCC1
InChIInChI=1S/C15H20FN/c1-13-6-5-10-17(12-15(13)16)11-9-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyAUZZCBBILQGQJC-UHFFFAOYSA-N
MW233.33 g/mol
LogP3.57
Rot. Bonds3

About 6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine

6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine (PubChem CID 143252914) has the molecular formula C15H20FN and a molecular weight of 233.33 g/mol. Its IUPAC name is 6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine
PubChem CID143252914
Molecular FormulaC15H20FN
Molecular Weight233.33 g/mol
Exact Mass233.16
IUPAC Name6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine
SMILESCC1=C(F)CN(CCc2ccccc2)CCC1
InChIInChI=1S/C15H20FN/c1-13-6-5-10-17(12-15(13)16)11-9-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyAUZZCBBILQGQJC-UHFFFAOYSA-N
XLogP3.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine?
The IUPAC name of 6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine (CID 143252914) is 6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine is CC1=C(F)CN(CCc2ccccc2)CCC1.
What is the InChIKey of 6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine?
The InChIKey is AUZZCBBILQGQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN/c1-13-6-5-10-17(12-15(13)16)11-9-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3.
What are the key properties of 6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine?
6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine has a molecular weight of 233.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-1-(2-phenylethyl)-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 143252914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).