1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one

C15H19FO2 — CID 82244841

IUPAC1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(F)c2c(c1)CCCCO2
InChIInChI=1S/C15H19FO2/c1-10(2)7-14(17)12-8-11-5-3-4-6-18-15(11)13(16)9-12/h8-10H,3-7H2,1-2H3
InChIKeyRNVLOUNVHLJAKY-UHFFFAOYSA-N
MW250.31 g/mol
LogP3.77
Rot. Bonds3

About 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one

1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one (PubChem CID 82244841) has the molecular formula C15H19FO2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one
PubChem CID82244841
Molecular FormulaC15H19FO2
Molecular Weight250.31 g/mol
Exact Mass250.14
IUPAC Name1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(F)c2c(c1)CCCCO2
InChIInChI=1S/C15H19FO2/c1-10(2)7-14(17)12-8-11-5-3-4-6-18-15(11)13(16)9-12/h8-10H,3-7H2,1-2H3
InChIKeyRNVLOUNVHLJAKY-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
CID 82244284
3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
CID 82247991
1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one
CID 81268248
8-fluoro-6-propan-2-yl-3,4-dihydro-2H-chromene
CID 89290968
1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-1-one
CID 43161092
1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one
CID 82251830
8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromen-6-amine
CID 71173446
6,8-difluoro-3,4-dihydro-2H-chromene
CID 69010256
9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid
CID 57367897
1-(8-tert-butyl-3,4-dihydro-2H-chromen-6-yl)-3-chloro-3-methylbutan-1-one
CID 18687695
8-fluoro-N-methyl-3,4-dihydro-2H-chromen-6-amine
CID 89390104
1-(4-bromo-3-fluorophenyl)-3-methylbutan-1-one
CID 114962413

Frequently Asked Questions

What is the IUPAC name of 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one (CID 82244841) is 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one is CC(C)CC(=O)c1cc(F)c2c(c1)CCCCO2.
What is the InChIKey of 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one?
The InChIKey is RNVLOUNVHLJAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2/c1-10(2)7-14(17)12-8-11-5-3-4-6-18-15(11)13(16)9-12/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one?
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one has a molecular weight of 250.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one is sourced from PubChem (CID 82244841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).