3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline

C14H10ClF5N2O — CID 168863914

IUPAC3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline
SMILESFc1ccc(NCc2ccc(F)c(OCC(F)(F)F)n2)cc1Cl
InChIInChI=1S/C14H10ClF5N2O/c15-10-5-8(1-3-11(10)16)21-6-9-2-4-12(17)13(22-9)23-7-14(18,19)20/h1-5,21H,6-7H2
InChIKeyLNPICFDMXJNUJZ-UHFFFAOYSA-N
MW352.69 g/mol
LogP4.57
Rot. Bonds5

About 3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline

3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline (PubChem CID 168863914) has the molecular formula C14H10ClF5N2O and a molecular weight of 352.69 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline
PubChem CID168863914
Molecular FormulaC14H10ClF5N2O
Molecular Weight352.69 g/mol
Exact Mass352.04
IUPAC Name3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline
SMILESFc1ccc(NCc2ccc(F)c(OCC(F)(F)F)n2)cc1Cl
InChIInChI=1S/C14H10ClF5N2O/c15-10-5-8(1-3-11(10)16)21-6-9-2-4-12(17)13(22-9)23-7-14(18,19)20/h1-5,21H,6-7H2
InChIKeyLNPICFDMXJNUJZ-UHFFFAOYSA-N
XLogP4.57
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.69
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline (CID 168863914) is 3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline is Fc1ccc(NCc2ccc(F)c(OCC(F)(F)F)n2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline?
The InChIKey is LNPICFDMXJNUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF5N2O/c15-10-5-8(1-3-11(10)16)21-6-9-2-4-12(17)13(22-9)23-7-14(18,19)20/h1-5,21H,6-7H2.
What are the key properties of 3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline?
3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline has a molecular weight of 352.69 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]aniline is sourced from PubChem (CID 168863914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).