3-fluoro-1-methyl-2H-azepin-1-ium-7-amine

C7H10FN2+ — CID 123993930

IUPAC3-fluoro-1-methyl-2H-azepin-1-ium-7-amine
SMILESC[N+]1=C(N)C=CC=C(F)C1
InChIInChI=1S/C7H9FN2/c1-10-5-6(8)3-2-4-7(10)9/h2-4,9H,5H2,1H3/p+1
InChIKeyIDTZTQBZJIANET-UHFFFAOYSA-O
MW141.17 g/mol
LogP0.41
Rot. Bonds

About 3-fluoro-1-methyl-2H-azepin-1-ium-7-amine

3-fluoro-1-methyl-2H-azepin-1-ium-7-amine (PubChem CID 123993930) has the molecular formula C7H10FN2+ and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-fluoro-1-methyl-2H-azepin-1-ium-7-amine.

Molecular Properties

Compound Name3-fluoro-1-methyl-2H-azepin-1-ium-7-amine
PubChem CID123993930
Molecular FormulaC7H10FN2+
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-fluoro-1-methyl-2H-azepin-1-ium-7-amine
SMILESC[N+]1=C(N)C=CC=C(F)C1
InChIInChI=1S/C7H9FN2/c1-10-5-6(8)3-2-4-7(10)9/h2-4,9H,5H2,1H3/p+1
InChIKeyIDTZTQBZJIANET-UHFFFAOYSA-O
XLogP0.41
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-4-fluoro-N'-methylhexa-2,4-dienimidamide
CID 89881811
(Z)-N'-(1-fluoroethyl)but-2-enimidamide
CID 163829755
1-methyl-2H-pyrrol-1-ium-5-amine
CID 21626325
2H-azepin-7-amine
CID 18800627
(2Z)-N'-methylhexa-2,4-dienimidamide
CID 89017380
(2Z)-N'-methylhexa-2,4,5-trienimidamide
CID 123347342
(2Z)-N'-methylpenta-2,4-dienimidamide
CID 134342425
(2Z,4Z)-N'-methylhexa-2,4-dienimidamide
CID 137508577
ethane;N-ethyl-N-methylethanamine;(2Z)-N'-methylpenta-2,4-dienimidamide;molecular hydrogen
CID 145388371
(2Z)-N'-ethylpenta-2,4-dienimidamide
CID 145516588

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-2H-azepin-1-ium-7-amine?
The IUPAC name of 3-fluoro-1-methyl-2H-azepin-1-ium-7-amine (CID 123993930) is 3-fluoro-1-methyl-2H-azepin-1-ium-7-amine.
What is the SMILES notation for 3-fluoro-1-methyl-2H-azepin-1-ium-7-amine?
The canonical SMILES for 3-fluoro-1-methyl-2H-azepin-1-ium-7-amine is C[N+]1=C(N)C=CC=C(F)C1.
What is the InChIKey of 3-fluoro-1-methyl-2H-azepin-1-ium-7-amine?
The InChIKey is IDTZTQBZJIANET-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9FN2/c1-10-5-6(8)3-2-4-7(10)9/h2-4,9H,5H2,1H3/p+1.
What are the key properties of 3-fluoro-1-methyl-2H-azepin-1-ium-7-amine?
3-fluoro-1-methyl-2H-azepin-1-ium-7-amine has a molecular weight of 141.17 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-2H-azepin-1-ium-7-amine is sourced from PubChem (CID 123993930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).