2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline

C13H17F3N2O — CID 166176381

IUPAC2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCOc1c(N)cccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O/c1-19-12-10(17)3-2-4-11(12)18-7-5-9(6-8-18)13(14,15)16/h2-4,9H,5-8,17H2,1H3
InChIKeyHIZAIQHSZXKSOW-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.06
Rot. Bonds2

About 2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline

2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline (PubChem CID 166176381) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline
PubChem CID166176381
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCOc1c(N)cccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O/c1-19-12-10(17)3-2-4-11(12)18-7-5-9(6-8-18)13(14,15)16/h2-4,9H,5-8,17H2,1H3
InChIKeyHIZAIQHSZXKSOW-UHFFFAOYSA-N
XLogP3.06
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The IUPAC name of 2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline (CID 166176381) is 2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The canonical SMILES for 2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline is COc1c(N)cccc1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The InChIKey is HIZAIQHSZXKSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-19-12-10(17)3-2-4-11(12)18-7-5-9(6-8-18)13(14,15)16/h2-4,9H,5-8,17H2,1H3.
What are the key properties of 2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline?
2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline has a molecular weight of 274.29 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 166176381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).