6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine

C11H14FN — CID 142943295

IUPAC6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine
SMILESCC1=C(/C=C(/C)CF)C=NC=CC1
InChIInChI=1S/C11H14FN/c1-9(7-12)6-11-8-13-5-3-4-10(11)2/h3,5-6,8H,4,7H2,1-2H3/b9-6-
InChIKeyVMDWDVICPGCLIC-TWGQIWQCSA-N
MW179.24 g/mol
LogP3.21
Rot. Bonds2

About 6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine

6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine (PubChem CID 142943295) has the molecular formula C11H14FN and a molecular weight of 179.24 g/mol. Its IUPAC name is 6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine.

Molecular Properties

Compound Name6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine
PubChem CID142943295
Molecular FormulaC11H14FN
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC Name6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine
SMILESCC1=C(/C=C(/C)CF)C=NC=CC1
InChIInChI=1S/C11H14FN/c1-9(7-12)6-11-8-13-5-3-4-10(11)2/h3,5-6,8H,4,7H2,1-2H3/b9-6-
InChIKeyVMDWDVICPGCLIC-TWGQIWQCSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine?
The IUPAC name of 6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine (CID 142943295) is 6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine.
What is the SMILES notation for 6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine?
The canonical SMILES for 6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine is CC1=C(/C=C(/C)CF)C=NC=CC1.
What is the InChIKey of 6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine?
The InChIKey is VMDWDVICPGCLIC-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H14FN/c1-9(7-12)6-11-8-13-5-3-4-10(11)2/h3,5-6,8H,4,7H2,1-2H3/b9-6-.
What are the key properties of 6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine?
6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine has a molecular weight of 179.24 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine is sourced from PubChem (CID 142943295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).