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

C20H19F4NO — CID 121130934

IUPAC[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C20H19F4NO/c21-18-9-7-14(8-10-18)16-4-1-2-11-25(13-16)19(26)15-5-3-6-17(12-15)20(22,23)24/h3,5-10,12,16H,1-2,4,11,13H2
InChIKeyPOXICNHQSLUWKS-UHFFFAOYSA-N
MW365.37 g/mol
LogP5.25
Rot. Bonds2

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

[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 121130934) has the molecular formula C20H19F4NO and a molecular weight of 365.37 g/mol. Its IUPAC name is [3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID121130934
Molecular FormulaC20H19F4NO
Molecular Weight365.37 g/mol
Exact Mass365.14
IUPAC Name[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C20H19F4NO/c21-18-9-7-14(8-10-18)16-4-1-2-11-25(13-16)19(26)15-5-3-6-17(12-15)20(22,23)24/h3,5-10,12,16H,1-2,4,11,13H2
InChIKeyPOXICNHQSLUWKS-UHFFFAOYSA-N
XLogP5.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.37
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748
(3-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608444
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
[3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 121146311
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4000498
3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99873270
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
4-fluoro-N-[[(3R)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]benzamide
CID 42356810
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
[3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121146514

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 121130934) is [3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of [3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is POXICNHQSLUWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO/c21-18-9-7-14(8-10-18)16-4-1-2-11-25(13-16)19(26)15-5-3-6-17(12-15)20(22,23)24/h3,5-10,12,16H,1-2,4,11,13H2.
What are the key properties of [3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 365.37 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 121130934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).