(4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone

C13H14F3NO3 — CID 116604699

IUPAC(4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone
SMILESNC1(C(=O)c2cccc(OC(F)(F)F)c2)CCOCC1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)20-10-3-1-2-9(8-10)11(18)12(17)4-6-19-7-5-12/h1-3,8H,4-7,17H2
InChIKeyCIVSEGSVIREPSC-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.28
Rot. Bonds3

About (4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone

(4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 116604699) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is (4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID116604699
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name(4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone
SMILESNC1(C(=O)c2cccc(OC(F)(F)F)c2)CCOCC1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)20-10-3-1-2-9(8-10)11(18)12(17)4-6-19-7-5-12/h1-3,8H,4-7,17H2
InChIKeyCIVSEGSVIREPSC-UHFFFAOYSA-N
XLogP2.28
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-aminocyclobutyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116598545
(4-aminooxan-4-yl)-(3-fluorophenyl)methanone
CID 116604684
N-(7-oxaspiro[3.5]nonan-3-yl)-3-(trifluoromethoxy)benzamide
CID 122276365
(1-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 106829575
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
CID 120921235
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
(1-aminocyclopropyl)-(3-methoxyphenyl)methanone
CID 116576589
1-amino-N-[3-(trifluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 60867410
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol
CID 65079305
(4-aminophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116548826
3-[3-(trifluoromethoxy)phenyl]oxetan-3-amine
CID 112707082

Frequently Asked Questions

What is the IUPAC name of (4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone (CID 116604699) is (4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone is NC1(C(=O)c2cccc(OC(F)(F)F)c2)CCOCC1.
What is the InChIKey of (4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is CIVSEGSVIREPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)20-10-3-1-2-9(8-10)11(18)12(17)4-6-19-7-5-12/h1-3,8H,4-7,17H2.
What are the key properties of (4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone?
(4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 289.25 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminooxan-4-yl)-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 116604699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).