4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline

C15H16F2N2O2 — CID 68547362

IUPAC4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline
SMILESCCOc1cc(NCc2cccnc2)ccc1OC(F)F
InChIInChI=1S/C15H16F2N2O2/c1-2-20-14-8-12(5-6-13(14)21-15(16)17)19-10-11-4-3-7-18-9-11/h3-9,15,19H,2,10H2,1H3
InChIKeyRCGJYRBMDDVZIY-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.69
Rot. Bonds7

About 4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline

4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline (PubChem CID 68547362) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline
PubChem CID68547362
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline
SMILESCCOc1cc(NCc2cccnc2)ccc1OC(F)F
InChIInChI=1S/C15H16F2N2O2/c1-2-20-14-8-12(5-6-13(14)21-15(16)17)19-10-11-4-3-7-18-9-11/h3-9,15,19H,2,10H2,1H3
InChIKeyRCGJYRBMDDVZIY-UHFFFAOYSA-N
XLogP3.69
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline (CID 68547362) is 4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline is CCOc1cc(NCc2cccnc2)ccc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is RCGJYRBMDDVZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-2-20-14-8-12(5-6-13(14)21-15(16)17)19-10-11-4-3-7-18-9-11/h3-9,15,19H,2,10H2,1H3.
What are the key properties of 4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline?
4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 294.30 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-ethoxy-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 68547362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).