2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone

C9H10FNO — CID 142922885

IUPAC2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone
SMILESCC1=NC=CC(C(=O)CF)=CC1
InChIInChI=1S/C9H10FNO/c1-7-2-3-8(4-5-11-7)9(12)6-10/h3-5H,2,6H2,1H3
InChIKeyMVHITHUZCSZYQV-UHFFFAOYSA-N
MW167.18 g/mol
LogP1.83
Rot. Bonds2

About 2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone

2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone (PubChem CID 142922885) has the molecular formula C9H10FNO and a molecular weight of 167.18 g/mol. Its IUPAC name is 2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone.

Molecular Properties

Compound Name2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone
PubChem CID142922885
Molecular FormulaC9H10FNO
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC Name2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone
SMILESCC1=NC=CC(C(=O)CF)=CC1
InChIInChI=1S/C9H10FNO/c1-7-2-3-8(4-5-11-7)9(12)6-10/h3-5H,2,6H2,1H3
InChIKeyMVHITHUZCSZYQV-UHFFFAOYSA-N
XLogP1.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone?
The IUPAC name of 2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone (CID 142922885) is 2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone.
What is the SMILES notation for 2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone?
The canonical SMILES for 2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone is CC1=NC=CC(C(=O)CF)=CC1.
What is the InChIKey of 2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone?
The InChIKey is MVHITHUZCSZYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO/c1-7-2-3-8(4-5-11-7)9(12)6-10/h3-5H,2,6H2,1H3.
What are the key properties of 2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone?
2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone has a molecular weight of 167.18 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(2-methyl-3H-azepin-5-yl)ethanone is sourced from PubChem (CID 142922885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).