[3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

C20H19F4NO2 — CID 121146325

IUPAC[3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C20H19F4NO2/c21-16-10-8-14(9-11-16)15-5-3-4-12-25(13-15)19(26)17-6-1-2-7-18(17)27-20(22,23)24/h1-2,6-11,15H,3-5,12-13H2
InChIKeyUHIZPDPMSKWKPR-UHFFFAOYSA-N
MW381.37 g/mol
LogP5.13
Rot. Bonds3

About [3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

[3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 121146325) has the molecular formula C20H19F4NO2 and a molecular weight of 381.37 g/mol. Its IUPAC name is [3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID121146325
Molecular FormulaC20H19F4NO2
Molecular Weight381.37 g/mol
Exact Mass381.14
IUPAC Name[3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C20H19F4NO2/c21-16-10-8-14(9-11-16)15-5-3-4-12-25(13-15)19(26)17-6-1-2-7-18(17)27-20(22,23)24/h1-2,6-11,15H,3-5,12-13H2
InChIKeyUHIZPDPMSKWKPR-UHFFFAOYSA-N
XLogP5.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.37
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 99903015
3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane
CID 121146381
(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 172646299
(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130954
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 110023701
(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608526
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 90608728

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 121146325) is [3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of [3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is UHIZPDPMSKWKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO2/c21-16-10-8-14(9-11-16)15-5-3-4-12-25(13-15)19(26)17-6-1-2-7-18(17)27-20(22,23)24/h1-2,6-11,15H,3-5,12-13H2.
What are the key properties of [3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 381.37 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 121146325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).