ethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine

C14H23FN2 — CID 145198059

IUPACethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine
SMILESCC.CC1=CCC=C(N2CCC(F)CC2)C=N1
InChIInChI=1S/C12H17FN2.C2H6/c1-10-3-2-4-12(9-14-10)15-7-5-11(13)6-8-15;1-2/h3-4,9,11H,2,5-8H2,1H3;1-2H3
InChIKeyZXUPHIPSUZAAEK-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.71
Rot. Bonds1

About ethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine

ethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine (PubChem CID 145198059) has the molecular formula C14H23FN2 and a molecular weight of 238.35 g/mol. Its IUPAC name is ethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine.

Molecular Properties

Compound Nameethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine
PubChem CID145198059
Molecular FormulaC14H23FN2
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC Nameethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine
SMILESCC.CC1=CCC=C(N2CCC(F)CC2)C=N1
InChIInChI=1S/C12H17FN2.C2H6/c1-10-3-2-4-12(9-14-10)15-7-5-11(13)6-8-15;1-2/h3-4,9,11H,2,5-8H2,1H3;1-2H3
InChIKeyZXUPHIPSUZAAEK-UHFFFAOYSA-N
XLogP3.71
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(Z)-2-fluoro-N-(3-methylbut-1-en-2-yl)-3-piperidin-1-ylbut-2-en-1-imine
CID 143430959
6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine
CID 145198060
(E)-N-methyl-3-piperidin-1-ylpent-2-en-1-imine
CID 142061223
5-Piperidin-1-yl-2,3-dihydropyridine;prop-1-ene
CID 143703557
(E)-N-methyl-2-piperidin-1-ylbut-2-en-1-imine
CID 13699558
(E)-N-butyl-2-piperidin-1-ylbut-2-en-1-imine
CID 13699560
(Z)-N-methyl-2-piperidin-1-ylbut-2-en-1-imine
CID 21629331
(Z)-N-butyl-2-piperidin-1-ylbut-2-en-1-imine
CID 23240096
5-Piperidin-1-yl-2,3-dihydropyridine
CID 143703558

Frequently Asked Questions

What is the IUPAC name of ethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine?
The IUPAC name of ethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine (CID 145198059) is ethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine.
What is the SMILES notation for ethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine?
The canonical SMILES for ethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine is CC.CC1=CCC=C(N2CCC(F)CC2)C=N1.
What is the InChIKey of ethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine?
The InChIKey is ZXUPHIPSUZAAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2.C2H6/c1-10-3-2-4-12(9-14-10)15-7-5-11(13)6-8-15;1-2/h3-4,9,11H,2,5-8H2,1H3;1-2H3.
What are the key properties of ethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine?
ethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine has a molecular weight of 238.35 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(4-fluoropiperidin-1-yl)-2-methyl-4H-azepine is sourced from PubChem (CID 145198059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).