1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone

C16H20F3NO — CID 116592401

IUPAC1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESNCC1CCC(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3NO/c17-16(18,19)14-7-3-11(4-8-14)9-15(21)13-5-1-12(10-20)2-6-13/h3-4,7-8,12-13H,1-2,5-6,9-10,20H2
InChIKeyJSQIKLRCRCDEIE-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.58
Rot. Bonds4

About 1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 116592401) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID116592401
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESNCC1CCC(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3NO/c17-16(18,19)14-7-3-11(4-8-14)9-15(21)13-5-1-12(10-20)2-6-13/h3-4,7-8,12-13H,1-2,5-6,9-10,20H2
InChIKeyJSQIKLRCRCDEIE-UHFFFAOYSA-N
XLogP3.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone
CID 116592436
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62114725
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 64904975
2-(4-aminophenyl)-1-cyclopropylethanone
CID 116549622
1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 65393505
1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]ethanone
CID 63355492
1-(4-aminocyclohexyl)-2-(4-hydroxyphenyl)ethanone
CID 116557390
[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 55209715
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
1-[4-(aminomethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116548236
2-(4-tert-butylphenyl)-1-cycloheptylethanone
CID 65399375

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 116592401) is 1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone is NCC1CCC(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JSQIKLRCRCDEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO/c17-16(18,19)14-7-3-11(4-8-14)9-15(21)13-5-1-12(10-20)2-6-13/h3-4,7-8,12-13H,1-2,5-6,9-10,20H2.
What are the key properties of 1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 299.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 116592401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).