6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane

C11H21F2N3 — CID 162742019

IUPAC6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane
SMILESFC1(F)CNCCN(CC2CCNCC2)C1
InChIInChI=1S/C11H21F2N3/c12-11(13)8-15-5-6-16(9-11)7-10-1-3-14-4-2-10/h10,14-15H,1-9H2
InChIKeyROWDKAIBWUMQJN-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.53
Rot. Bonds2

About 6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane

6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane (PubChem CID 162742019) has the molecular formula C11H21F2N3 and a molecular weight of 233.31 g/mol. Its IUPAC name is 6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane
PubChem CID162742019
Molecular FormulaC11H21F2N3
Molecular Weight233.31 g/mol
Exact Mass233.17
IUPAC Name6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane
SMILESFC1(F)CNCCN(CC2CCNCC2)C1
InChIInChI=1S/C11H21F2N3/c12-11(13)8-15-5-6-16(9-11)7-10-1-3-14-4-2-10/h10,14-15H,1-9H2
InChIKeyROWDKAIBWUMQJN-UHFFFAOYSA-N
XLogP0.53
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane?
The IUPAC name of 6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane (CID 162742019) is 6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane?
The canonical SMILES for 6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane is FC1(F)CNCCN(CC2CCNCC2)C1.
What is the InChIKey of 6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane?
The InChIKey is ROWDKAIBWUMQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N3/c12-11(13)8-15-5-6-16(9-11)7-10-1-3-14-4-2-10/h10,14-15H,1-9H2.
What are the key properties of 6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane?
6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane has a molecular weight of 233.31 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-1-(piperidin-4-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 162742019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).