N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline

C13H10F4N2O — CID 104953861

IUPACN-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
SMILESFc1cncc(CNc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C13H10F4N2O/c14-10-5-9(6-18-8-10)7-19-11-3-1-2-4-12(11)20-13(15,16)17/h1-6,8,19H,7H2
InChIKeyGOFSEQVIMFJULD-UHFFFAOYSA-N
MW286.23 g/mol
LogP3.73
Rot. Bonds4

About N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline

N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline (PubChem CID 104953861) has the molecular formula C13H10F4N2O and a molecular weight of 286.23 g/mol. Its IUPAC name is N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
PubChem CID104953861
Molecular FormulaC13H10F4N2O
Molecular Weight286.23 g/mol
Exact Mass286.07
IUPAC NameN-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
SMILESFc1cncc(CNc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C13H10F4N2O/c14-10-5-9(6-18-8-10)7-19-11-3-1-2-4-12(11)20-13(15,16)17/h1-6,8,19H,7H2
InChIKeyGOFSEQVIMFJULD-UHFFFAOYSA-N
XLogP3.73
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline?
The IUPAC name of N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline (CID 104953861) is N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline is Fc1cncc(CNc2ccccc2OC(F)(F)F)c1.
What is the InChIKey of N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline?
The InChIKey is GOFSEQVIMFJULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O/c14-10-5-9(6-18-8-10)7-19-11-3-1-2-4-12(11)20-13(15,16)17/h1-6,8,19H,7H2.
What are the key properties of N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline?
N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline has a molecular weight of 286.23 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 104953861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).