ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine

C18H35FN2 — CID 169145735

IUPACethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC.CC(C)N1CCC=CCC1.CN1CCC=C(F)CC1
InChIInChI=1S/C9H17N.C7H12FN.C2H6/c1-9(2)10-7-5-3-4-6-8-10;1-9-5-2-3-7(8)4-6-9;1-2/h3-4,9H,5-8H2,1-2H3;3H,2,4-6H2,1H3;1-2H3
InChIKeyQBBYQKRKIAXONB-UHFFFAOYSA-N
MW298.49 g/mol
LogP4.64
Rot. Bonds1

About ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine

ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine (PubChem CID 169145735) has the molecular formula C18H35FN2 and a molecular weight of 298.49 g/mol. Its IUPAC name is ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Nameethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine
PubChem CID169145735
Molecular FormulaC18H35FN2
Molecular Weight298.49 g/mol
Exact Mass298.28
IUPAC Nameethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC.CC(C)N1CCC=CCC1.CN1CCC=C(F)CC1
InChIInChI=1S/C9H17N.C7H12FN.C2H6/c1-9(2)10-7-5-3-4-6-8-10;1-9-5-2-3-7(8)4-6-9;1-2/h3-4,9H,5-8H2,1-2H3;3H,2,4-6H2,1H3;1-2H3
InChIKeyQBBYQKRKIAXONB-UHFFFAOYSA-N
XLogP4.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine with MolForge

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Related Compounds

ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 169145836
1-propan-2-ylazepane;1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 176703713
4-(fluoromethyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 178173389
1,4-dimethyl-7-propan-2-yl-1,4,7-triazonane
CID 157390684
1-methyl-4-propan-2-ylpiperazine
CID 7471963
ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane
CID 168942708
4-(2-methylpropyl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 123933738
ethane;1-methylazepane;1-propan-2-ylpiperidine
CID 170601993
1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane
CID 145053856
3-methyl-1-propan-2-yl-4,5-dihydro-2H-1,3-diazepine
CID 66910915
formaldehyde;1-methyl-4-propan-2-ylpiperazine
CID 157498732
4-fluorobenzaldehyde;1-methyl-4-propan-2-ylpiperazine
CID 142810039

Frequently Asked Questions

What is the IUPAC name of ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The IUPAC name of ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine (CID 169145735) is ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine is CC.CC(C)N1CCC=CCC1.CN1CCC=C(F)CC1.
What is the InChIKey of ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The InChIKey is QBBYQKRKIAXONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.C7H12FN.C2H6/c1-9(2)10-7-5-3-4-6-8-10;1-9-5-2-3-7(8)4-6-9;1-2/h3-4,9H,5-8H2,1-2H3;3H,2,4-6H2,1H3;1-2H3.
What are the key properties of ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine has a molecular weight of 298.49 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 169145735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).