4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline

C14H19F3N2O — CID 81118061

IUPAC4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCOC1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2O/c1-20-12-4-6-19(7-5-12)9-10-2-3-11(18)8-13(10)14(15,16)17/h2-3,8,12H,4-7,9,18H2,1H3
InChIKeyYTLCSEGHZVQLIT-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.90
Rot. Bonds3

About 4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline

4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 81118061) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID81118061
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCOC1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2O/c1-20-12-4-6-19(7-5-12)9-10-2-3-11(18)8-13(10)14(15,16)17/h2-3,8,12H,4-7,9,18H2,1H3
InChIKeyYTLCSEGHZVQLIT-UHFFFAOYSA-N
XLogP2.90
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 164559846
3-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]aniline
CID 107208226
4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline
CID 113281282
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 138556275
2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol
CID 114797152
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81116639
4-[[3-[dimethyl(propan-2-yl)silyl]oxypiperidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 90135394
[4-fluoro-2-[(4-methoxypiperidin-1-yl)methyl]phenyl]methanamine
CID 64769681
[4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 164558687
4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 165404222
methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151826

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline (CID 81118061) is 4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline is COC1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is YTLCSEGHZVQLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-20-12-4-6-19(7-5-12)9-10-2-3-11(18)8-13(10)14(15,16)17/h2-3,8,12H,4-7,9,18H2,1H3.
What are the key properties of 4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline?
4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 288.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81118061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).