ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine

C16H31FN2 — CID 145197743

IUPACethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine
SMILESCC.CC.CC1=CCCC(CN2CCC(F)C2)C=N1
InChIInChI=1S/C12H19FN2.2C2H6/c1-10-3-2-4-11(7-14-10)8-15-6-5-12(13)9-15;2*1-2/h3,7,11-12H,2,4-6,8-9H2,1H3;2*1-2H3
InChIKeyBWWPCMDGERWJNF-UHFFFAOYSA-N
MW270.44 g/mol
LogP4.47
Rot. Bonds2

About ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine

ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine (PubChem CID 145197743) has the molecular formula C16H31FN2 and a molecular weight of 270.44 g/mol. Its IUPAC name is ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Nameethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine
PubChem CID145197743
Molecular FormulaC16H31FN2
Molecular Weight270.44 g/mol
Exact Mass270.25
IUPAC Nameethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine
SMILESCC.CC.CC1=CCCC(CN2CCC(F)C2)C=N1
InChIInChI=1S/C12H19FN2.2C2H6/c1-10-3-2-4-11(7-14-10)8-15-6-5-12(13)9-15;2*1-2/h3,7,11-12H,2,4-6,8-9H2,1H3;2*1-2H3
InChIKeyBWWPCMDGERWJNF-UHFFFAOYSA-N
XLogP4.47
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine
CID 145197744
N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine
CID 123383668

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine?
The IUPAC name of ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine (CID 145197743) is ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine.
What is the SMILES notation for ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine?
The canonical SMILES for ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine is CC.CC.CC1=CCCC(CN2CCC(F)C2)C=N1.
What is the InChIKey of ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine?
The InChIKey is BWWPCMDGERWJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2.2C2H6/c1-10-3-2-4-11(7-14-10)8-15-6-5-12(13)9-15;2*1-2/h3,7,11-12H,2,4-6,8-9H2,1H3;2*1-2H3.
What are the key properties of ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine?
ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine has a molecular weight of 270.44 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 145197743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).