2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone

C8H13ClFNO2 — CID 167577834

IUPAC2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCC1(F)COCCN(C(=O)CCl)C1
InChIInChI=1S/C8H13ClFNO2/c1-8(10)5-11(7(12)4-9)2-3-13-6-8/h2-6H2,1H3
InChIKeyYGVBSFNFUBTGIC-UHFFFAOYSA-N
MW209.65 g/mol
LogP0.81
Rot. Bonds1

About 2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone

2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone (PubChem CID 167577834) has the molecular formula C8H13ClFNO2 and a molecular weight of 209.65 g/mol. Its IUPAC name is 2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone
PubChem CID167577834
Molecular FormulaC8H13ClFNO2
Molecular Weight209.65 g/mol
Exact Mass209.06
IUPAC Name2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCC1(F)COCCN(C(=O)CCl)C1
InChIInChI=1S/C8H13ClFNO2/c1-8(10)5-11(7(12)4-9)2-3-13-6-8/h2-6H2,1H3
InChIKeyYGVBSFNFUBTGIC-UHFFFAOYSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.65
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-morpholin-4-ylethanone;2-chloro-1-piperidin-1-ylethanone
CID 21435705
2-chloro-1-(1,6-dioxa-3,9-diazacycloundec-3-yl)ethanone
CID 167204900
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151
6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-6-carboxylic acid
CID 155895331
tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate
CID 125117343
6,6-difluoro-N-methyl-1,4-oxazepane-4-carboxamide
CID 131159734
tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate
CID 157175899
2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid
CID 155893559
2-chloroacetyl chloride;dimorpholin-4-ylmethanone
CID 174889845
1-(6-azaspiro[3.4]octan-6-yl)-2-chloroethanone
CID 130670155
2-chloro-1-(9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl)ethanone
CID 121203773
(3-fluoro-3-methylpyrrolidin-1-yl)-(oxetan-3-yl)methanone
CID 127013160

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone (CID 167577834) is 2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone is CC1(F)COCCN(C(=O)CCl)C1.
What is the InChIKey of 2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone?
The InChIKey is YGVBSFNFUBTGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClFNO2/c1-8(10)5-11(7(12)4-9)2-3-13-6-8/h2-6H2,1H3.
What are the key properties of 2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone?
2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone has a molecular weight of 209.65 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(6-fluoro-6-methyl-1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 167577834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).