[3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine

C13H16F3NO — CID 83825736

IUPAC[3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine
SMILESNCC1(c2cccc(C(F)(F)F)c2)CCCOC1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)11-4-1-3-10(7-11)12(8-17)5-2-6-18-9-12/h1,3-4,7H,2,5-6,8-9,17H2
InChIKeyGCHDJEDPJGGCTB-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.71
Rot. Bonds2

About [3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine

[3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine (PubChem CID 83825736) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine
PubChem CID83825736
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name[3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine
SMILESNCC1(c2cccc(C(F)(F)F)c2)CCCOC1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)11-4-1-3-10(7-11)12(8-17)5-2-6-18-9-12/h1,3-4,7H,2,5-6,8-9,17H2
InChIKeyGCHDJEDPJGGCTB-UHFFFAOYSA-N
XLogP2.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[3-(2-fluoropropan-2-yl)phenyl]cyclobutyl]methanamine
CID 117316856
[3-[3-(1,1-difluorobutyl)phenyl]oxetan-3-yl]methanamine
CID 116992958
[3-(4-bromophenyl)oxan-3-yl]methanamine
CID 83826005
ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate
CID 66685195
N,N-dimethyl-1-[1-[3-(trifluoromethyl)phenyl]cyclohexyl]methanamine
CID 53318453
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
2-(3-phenyloxan-3-yl)ethanamine
CID 83819944
2-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclohexyl]methyl]acetamide;hydrochloride
CID 119335841
[1-[3-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropyl]methanamine
CID 116992722
1-pyridin-4-yl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]methanamine
CID 75405292
1-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclohexyl]methyl]cyclopropane-1-carboxamide
CID 119805107
1-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119805118

Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine?
The IUPAC name of [3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine (CID 83825736) is [3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine.
What is the SMILES notation for [3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine?
The canonical SMILES for [3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine is NCC1(c2cccc(C(F)(F)F)c2)CCCOC1.
What is the InChIKey of [3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine?
The InChIKey is GCHDJEDPJGGCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c14-13(15,16)11-4-1-3-10(7-11)12(8-17)5-2-6-18-9-12/h1,3-4,7H,2,5-6,8-9,17H2.
What are the key properties of [3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine?
[3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine has a molecular weight of 259.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine is sourced from PubChem (CID 83825736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).