1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione

C14H17FN2O2 — CID 43447534

IUPAC1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione
SMILESNCc1ccc(CN2C(=O)CCCCC2=O)c(F)c1
InChIInChI=1S/C14H17FN2O2/c15-12-7-10(8-16)5-6-11(12)9-17-13(18)3-1-2-4-14(17)19/h5-7H,1-4,8-9,16H2
InChIKeyZBMAODSIYOPFPS-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.71
Rot. Bonds3

About 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione

1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione (PubChem CID 43447534) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione
PubChem CID43447534
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione
SMILESNCc1ccc(CN2C(=O)CCCCC2=O)c(F)c1
InChIInChI=1S/C14H17FN2O2/c15-12-7-10(8-16)5-6-11(12)9-17-13(18)3-1-2-4-14(17)19/h5-7H,1-4,8-9,16H2
InChIKeyZBMAODSIYOPFPS-UHFFFAOYSA-N
XLogP1.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione?
The IUPAC name of 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione (CID 43447534) is 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione.
What is the SMILES notation for 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione?
The canonical SMILES for 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione is NCc1ccc(CN2C(=O)CCCCC2=O)c(F)c1.
What is the InChIKey of 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione?
The InChIKey is ZBMAODSIYOPFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c15-12-7-10(8-16)5-6-11(12)9-17-13(18)3-1-2-4-14(17)19/h5-7H,1-4,8-9,16H2.
What are the key properties of 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione?
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione has a molecular weight of 264.30 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione is sourced from PubChem (CID 43447534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).