[4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone

C15H18F3NO2 — CID 102756941

IUPAC[4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(F)(F)F)ccc1C(=O)C1(CN)CCOCC1
InChIInChI=1S/C15H18F3NO2/c1-10-8-11(15(16,17)18)2-3-12(10)13(20)14(9-19)4-6-21-7-5-14/h2-3,8H,4-7,9,19H2,1H3
InChIKeyCXULPASDPGQTDL-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.95
Rot. Bonds3

About [4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone

[4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 102756941) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone
PubChem CID102756941
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name[4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(F)(F)F)ccc1C(=O)C1(CN)CCOCC1
InChIInChI=1S/C15H18F3NO2/c1-10-8-11(15(16,17)18)2-3-12(10)13(20)14(9-19)4-6-21-7-5-14/h2-3,8H,4-7,9,19H2,1H3
InChIKeyCXULPASDPGQTDL-UHFFFAOYSA-N
XLogP2.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107291122
[4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 116603183
[4-(aminomethyl)oxan-4-yl]-(4-methoxy-2,5-dimethylphenyl)methanone
CID 116603132
2-[1-(aminomethyl)cyclobutyl]-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102756919
[4-(aminomethyl)oxan-4-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 116603226
4-(aminomethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120918176
4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride
CID 120934021
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
[1-(aminomethyl)cyclohexyl]-(2,3-difluoro-4-methylphenyl)methanone
CID 107514977
[4-(aminomethyl)oxan-4-yl]-(2,3-dichlorophenyl)methanone
CID 116603072
[4-(aminomethyl)oxan-4-yl]-(5-methylthiophen-3-yl)methanone
CID 116603243
(4-aminooxan-4-yl)-(4-methoxy-2-methylphenyl)methanone
CID 116604665

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone (CID 102756941) is [4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone is Cc1cc(C(F)(F)F)ccc1C(=O)C1(CN)CCOCC1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is CXULPASDPGQTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-10-8-11(15(16,17)18)2-3-12(10)13(20)14(9-19)4-6-21-7-5-14/h2-3,8H,4-7,9,19H2,1H3.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
[4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 301.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 102756941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).