1-[(4-fluorophenyl)methyl]-1,4-diazepane

C12H17FN2 — CID 2774433

IUPAC1-[(4-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C12H17FN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
InChIKeyKZCHYFUMQQWGJK-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.62
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]-1,4-diazepane

1-[(4-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 2774433) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,4-diazepane
PubChem CID2774433
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name1-[(4-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C12H17FN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
InChIKeyKZCHYFUMQQWGJK-UHFFFAOYSA-N
XLogP1.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,4-diazepane (CID 2774433) is 1-[(4-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,4-diazepane is Fc1ccc(CN2CCCNCC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is KZCHYFUMQQWGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,4-diazepane?
1-[(4-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 208.28 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 2774433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).