3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline

C21H15F7N2O2 — CID 141062795

IUPAC3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
SMILESFC(F)Oc1cc(Oc2cccc(NCc3cccc(C(F)(F)C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C21H15F7N2O2/c22-19(23)32-18-11-17(7-8-29-18)31-16-6-2-5-15(10-16)30-12-13-3-1-4-14(9-13)20(24,25)21(26,27)28/h1-11,19,30H,12H2
InChIKeyGSYUEUQRFKRPMY-UHFFFAOYSA-N
MW460.35 g/mol
LogP6.74
Rot. Bonds8

About 3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline

3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline (PubChem CID 141062795) has the molecular formula C21H15F7N2O2 and a molecular weight of 460.35 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
PubChem CID141062795
Molecular FormulaC21H15F7N2O2
Molecular Weight460.35 g/mol
Exact Mass460.10
IUPAC Name3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
SMILESFC(F)Oc1cc(Oc2cccc(NCc3cccc(C(F)(F)C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C21H15F7N2O2/c22-19(23)32-18-11-17(7-8-29-18)31-16-6-2-5-15(10-16)30-12-13-3-1-4-14(9-13)20(24,25)21(26,27)28/h1-11,19,30H,12H2
InChIKeyGSYUEUQRFKRPMY-UHFFFAOYSA-N
XLogP6.74
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline
CID 141062764
N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline
CID 141060077
N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline
CID 141062749
3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
CID 141062796
3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
CID 141060031
3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline
CID 141060105
3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline
CID 141062726
3-[[3-(difluoromethoxy)anilino]methyl]phenol
CID 43698912
N-[(3-bromophenyl)methyl]-3-(difluoromethoxy)aniline
CID 43698745
3-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 10925650
3-(difluoromethoxy)-N-(1H-imidazol-2-ylmethyl)aniline
CID 54976663
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(fluoromethyl)phenyl]urea
CID 168892356

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline?
The IUPAC name of 3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline (CID 141062795) is 3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline?
The canonical SMILES for 3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline is FC(F)Oc1cc(Oc2cccc(NCc3cccc(C(F)(F)C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline?
The InChIKey is GSYUEUQRFKRPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7N2O2/c22-19(23)32-18-11-17(7-8-29-18)31-16-6-2-5-15(10-16)30-12-13-3-1-4-14(9-13)20(24,25)21(26,27)28/h1-11,19,30H,12H2.
What are the key properties of 3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline?
3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline has a molecular weight of 460.35 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline is sourced from PubChem (CID 141062795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).