1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone

C19H21Cl2FO2 — CID 123816292

IUPAC1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(OCC23CC4CC(CC(Cl)(C4)C2)C3)cc1F
InChIInChI=1S/C19H21Cl2FO2/c1-11(23)14-3-15(20)17(4-16(14)22)24-10-18-5-12-2-13(6-18)8-19(21,7-12)9-18/h3-4,12-13H,2,5-10H2,1H3
InChIKeyFGAVVBNWORDWHR-UHFFFAOYSA-N
MW371.28 g/mol
LogP5.64
Rot. Bonds4

About 1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone

1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone (PubChem CID 123816292) has the molecular formula C19H21Cl2FO2 and a molecular weight of 371.28 g/mol. Its IUPAC name is 1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone
PubChem CID123816292
Molecular FormulaC19H21Cl2FO2
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(OCC23CC4CC(CC(Cl)(C4)C2)C3)cc1F
InChIInChI=1S/C19H21Cl2FO2/c1-11(23)14-3-15(20)17(4-16(14)22)24-10-18-5-12-2-13(6-18)8-19(21,7-12)9-18/h3-4,12-13H,2,5-10H2,1H3
InChIKeyFGAVVBNWORDWHR-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.28
LogP ≤ 55.64
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

4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 86702859
1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone
CID 123713237
cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid
CID 126636587
4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
CID 86702897
tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate
CID 86703626
[5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone
CID 126636591
4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide
CID 86702885
2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid
CID 148941051
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327
1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane
CID 166761434
4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid
CID 163779750
(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
CID 118648929

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone?
The IUPAC name of 1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone (CID 123816292) is 1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone is CC(=O)c1cc(Cl)c(OCC23CC4CC(CC(Cl)(C4)C2)C3)cc1F.
What is the InChIKey of 1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone?
The InChIKey is FGAVVBNWORDWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FO2/c1-11(23)14-3-15(20)17(4-16(14)22)24-10-18-5-12-2-13(6-18)8-19(21,7-12)9-18/h3-4,12-13H,2,5-10H2,1H3.
What are the key properties of 1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone?
1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone has a molecular weight of 371.28 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone is sourced from PubChem (CID 123816292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).