8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one

C16H22ClFO2 — CID 176932042

IUPAC8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one
SMILESCOc1cc(Cl)cc(CCCCCC(=O)C(C)C)c1F
InChIInChI=1S/C16H22ClFO2/c1-11(2)14(19)8-6-4-5-7-12-9-13(17)10-15(20-3)16(12)18/h9-11H,4-8H2,1-3H3
InChIKeyYACUNKQIXKWMIJ-UHFFFAOYSA-N
MW300.80 g/mol
LogP4.82
Rot. Bonds8

About 8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one

8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one (PubChem CID 176932042) has the molecular formula C16H22ClFO2 and a molecular weight of 300.80 g/mol. Its IUPAC name is 8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one.

Molecular Properties

Compound Name8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one
PubChem CID176932042
Molecular FormulaC16H22ClFO2
Molecular Weight300.80 g/mol
Exact Mass300.13
IUPAC Name8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one
SMILESCOc1cc(Cl)cc(CCCCCC(=O)C(C)C)c1F
InChIInChI=1S/C16H22ClFO2/c1-11(2)14(19)8-6-4-5-7-12-9-13(17)10-15(20-3)16(12)18/h9-11H,4-8H2,1-3H3
InChIKeyYACUNKQIXKWMIJ-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.80
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid
CID 167653385
7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one
CID 166117840
1-(5-chloro-2-fluoro-3-methoxyphenyl)propan-2-amine
CID 117310356
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one
CID 157048856
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117395312
2-(5-chloro-2-fluoro-3-methoxyphenyl)acetonitrile
CID 84775470
7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one
CID 155189088
1-(5-chloro-2-fluoro-3-methoxyphenyl)ethanone
CID 84671092
8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane
CID 156860614
6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid
CID 22910786
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654

Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one?
The IUPAC name of 8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one (CID 176932042) is 8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one.
What is the SMILES notation for 8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one?
The canonical SMILES for 8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one is COc1cc(Cl)cc(CCCCCC(=O)C(C)C)c1F.
What is the InChIKey of 8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one?
The InChIKey is YACUNKQIXKWMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFO2/c1-11(2)14(19)8-6-4-5-7-12-9-13(17)10-15(20-3)16(12)18/h9-11H,4-8H2,1-3H3.
What are the key properties of 8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one?
8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one has a molecular weight of 300.80 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one is sourced from PubChem (CID 176932042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).