(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone

C15H18F3NO2 — CID 107406050

IUPAC(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1(O)CCCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2/c1-14(21)6-3-8-19(9-7-14)13(20)11-4-2-5-12(10-11)15(16,17)18/h2,4-5,10,21H,3,6-9H2,1H3
InChIKeyPTPBLYPQANHTJA-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.08
Rot. Bonds1

About (4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone

(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 107406050) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is (4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone
PubChem CID107406050
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1(O)CCCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2/c1-14(21)6-3-8-19(9-7-14)13(20)11-4-2-5-12(10-11)15(16,17)18/h2,4-5,10,21H,3,6-9H2,1H3
InChIKeyPTPBLYPQANHTJA-UHFFFAOYSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(aminomethyl)-4-fluoropiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 68838032
(4-hydroxy-4-methylpiperidin-1-yl)-(3-hydroxyphenyl)methanone
CID 81097779
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
(3-aminophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81095901
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 107406591
(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119720545
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 125021815
[3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407255
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone (CID 107406050) is (4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone is CC1(O)CCCN(C(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is PTPBLYPQANHTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-14(21)6-3-8-19(9-7-14)13(20)11-4-2-5-12(10-11)15(16,17)18/h2,4-5,10,21H,3,6-9H2,1H3.
What are the key properties of (4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone?
(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 301.31 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 107406050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).