1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone

C16H20F3NO2 — CID 136522526

IUPAC1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCOC1CCCN(C(=O)Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H20F3NO2/c1-22-13-6-4-9-20(10-8-13)15(21)11-12-5-2-3-7-14(12)16(17,18)19/h2-3,5,7,13H,4,6,8-11H2,1H3
InChIKeyAHCWMBCWHGKPQU-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.28
Rot. Bonds3

About 1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone

1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 136522526) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID136522526
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCOC1CCCN(C(=O)Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H20F3NO2/c1-22-13-6-4-9-20(10-8-13)15(21)11-12-5-2-3-7-14(12)16(17,18)19/h2-3,5,7,13H,4,6,8-11H2,1H3
InChIKeyAHCWMBCWHGKPQU-UHFFFAOYSA-N
XLogP3.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carbonitrile
CID 91781505
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 91645395
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 124612859
2-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 103932666
(2R)-1-[2-[2-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxamide
CID 124606525
methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate
CID 159388662
1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91766622
2-(2-methylphenyl)-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 159142820
2-(2-chlorophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90616293
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 95317069
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 90649172
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 72842618

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone (CID 136522526) is 1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone is COC1CCCN(C(=O)Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AHCWMBCWHGKPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-22-13-6-4-9-20(10-8-13)15(21)11-12-5-2-3-7-14(12)16(17,18)19/h2-3,5,7,13H,4,6,8-11H2,1H3.
What are the key properties of 1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 315.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 136522526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).