4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine

C7H12FN — CID 166157382

IUPAC4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine
SMILESCN1CCC=C(F)CC1
InChIInChI=1S/C7H12FN/c1-9-5-2-3-7(8)4-6-9/h3H,2,4-6H2,1H3
InChIKeyXGXLDXBLKRMAKQ-UHFFFAOYSA-N
MW129.18 g/mol
LogP1.57
Rot. Bonds

About 4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine

4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine (PubChem CID 166157382) has the molecular formula C7H12FN and a molecular weight of 129.18 g/mol. Its IUPAC name is 4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine
PubChem CID166157382
Molecular FormulaC7H12FN
Molecular Weight129.18 g/mol
Exact Mass129.10
IUPAC Name4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine
SMILESCN1CCC=C(F)CC1
InChIInChI=1S/C7H12FN/c1-9-5-2-3-7(8)4-6-9/h3H,2,4-6H2,1H3
InChIKeyXGXLDXBLKRMAKQ-UHFFFAOYSA-N
XLogP1.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-1-methyl-3,6-dihydro-2H-pyridine
CID 58799112
5-fluoro-1-methyl-3,6-dihydro-2H-pyridine
CID 58799114
5-fluoro-1-propyl-3,6-dihydro-2H-pyridine
CID 127741808
(E)-1,3-difluoro-N,N-dimethylhex-3-en-1-amine
CID 129156684
1-ethyl-5-fluoro-3,6-dihydro-2H-pyridine
CID 151537795
6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine
CID 166157341
4-Fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 166157427
3-Fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 166157450
1-Ethyl-4-fluoro-2,3,6,7-tetrahydroazepine
CID 166157459
3-Fluoro-1-methyl-2,3,6,7-tetrahydroazepine
CID 166157541
6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine;ethane
CID 166157616
5-Fluoro-1-methyl-2,3,4,7-tetrahydroazepine
CID 168224227

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine (CID 166157382) is 4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine is CN1CCC=C(F)CC1.
What is the InChIKey of 4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine?
The InChIKey is XGXLDXBLKRMAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN/c1-9-5-2-3-7(8)4-6-9/h3H,2,4-6H2,1H3.
What are the key properties of 4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine?
4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine has a molecular weight of 129.18 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 166157382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).