4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline

C13H15F4NO — CID 61229201

IUPAC4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFc1ccc(NCC2CCCCO2)cc1C(F)(F)F
InChIInChI=1S/C13H15F4NO/c14-12-5-4-9(7-11(12)13(15,16)17)18-8-10-3-1-2-6-19-10/h4-5,7,10,18H,1-3,6,8H2
InChIKeyRMAQHNZOKHZBDZ-UHFFFAOYSA-N
MW277.26 g/mol
LogP3.83
Rot. Bonds3

About 4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline

4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 61229201) has the molecular formula C13H15F4NO and a molecular weight of 277.26 g/mol. Its IUPAC name is 4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
PubChem CID61229201
Molecular FormulaC13H15F4NO
Molecular Weight277.26 g/mol
Exact Mass277.11
IUPAC Name4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFc1ccc(NCC2CCCCO2)cc1C(F)(F)F
InChIInChI=1S/C13H15F4NO/c14-12-5-4-9(7-11(12)13(15,16)17)18-8-10-3-1-2-6-19-10/h4-5,7,10,18H,1-3,6,8H2
InChIKeyRMAQHNZOKHZBDZ-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43115523
4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 43082564
4-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 79171600
4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 113220624
4-iodo-N-(oxan-2-ylmethyl)aniline
CID 43403484
3-methyl-N-(oxan-2-ylmethyl)aniline
CID 43403452
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine
CID 112731312
N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54809567
6-(4-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)pyridazin-3-amine
CID 164987428
1-[4-(oxan-2-ylmethylamino)phenyl]ethanone
CID 115574155
5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one
CID 107529260
N-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptanamine
CID 63453853

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline (CID 61229201) is 4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline is Fc1ccc(NCC2CCCCO2)cc1C(F)(F)F.
What is the InChIKey of 4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is RMAQHNZOKHZBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO/c14-12-5-4-9(7-11(12)13(15,16)17)18-8-10-3-1-2-6-19-10/h4-5,7,10,18H,1-3,6,8H2.
What are the key properties of 4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline?
4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 277.26 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 61229201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).