ethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline

C32H45FN2 — CID 142188884

IUPACethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline
SMILESC=C.CCCCCC.CCCc1ccc(NC)cc1.Fc1ccc2c(c1)Nc1ccccc1CC2
InChIInChI=1S/C14H12FN.C10H15N.C6H14.C2H4/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12;1-3-4-9-5-7-10(11-2)8-6-9;1-3-5-6-4-2;1-2/h1-4,7-9,16H,5-6H2;5-8,11H,3-4H2,1-2H3;3-6H2,1-2H3;1-2H2
InChIKeyBMTKVRJRZOJVCB-UHFFFAOYSA-N
MW476.72 g/mol
LogP9.74
Rot. Bonds6

About ethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline

ethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline (PubChem CID 142188884) has the molecular formula C32H45FN2 and a molecular weight of 476.72 g/mol. Its IUPAC name is ethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline.

Molecular Properties

Compound Nameethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline
PubChem CID142188884
Molecular FormulaC32H45FN2
Molecular Weight476.72 g/mol
Exact Mass476.36
IUPAC Nameethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline
SMILESC=C.CCCCCC.CCCc1ccc(NC)cc1.Fc1ccc2c(c1)Nc1ccccc1CC2
InChIInChI=1S/C14H12FN.C10H15N.C6H14.C2H4/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12;1-3-4-9-5-7-10(11-2)8-6-9;1-3-5-6-4-2;1-2/h1-4,7-9,16H,5-6H2;5-8,11H,3-4H2,1-2H3;3-6H2,1-2H3;1-2H2
InChIKeyBMTKVRJRZOJVCB-UHFFFAOYSA-N
XLogP9.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.72
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline?
The IUPAC name of ethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline (CID 142188884) is ethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline.
What is the SMILES notation for ethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline?
The canonical SMILES for ethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline is C=C.CCCCCC.CCCc1ccc(NC)cc1.Fc1ccc2c(c1)Nc1ccccc1CC2.
What is the InChIKey of ethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline?
The InChIKey is BMTKVRJRZOJVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN.C10H15N.C6H14.C2H4/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12;1-3-4-9-5-7-10(11-2)8-6-9;1-3-5-6-4-2;1-2/h1-4,7-9,16H,5-6H2;5-8,11H,3-4H2,1-2H3;3-6H2,1-2H3;1-2H2.
What are the key properties of ethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline?
ethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline has a molecular weight of 476.72 g/mol, XLogP of 9.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-fluoro-6,11-dihydro-5H-benzo[b][1]benzazepine;hexane;N-methyl-4-propylaniline is sourced from PubChem (CID 142188884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).