4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline

C16H18F2N2O2 — CID 87482359

IUPAC4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline
SMILESCC(C)Oc1cc(NCc2cccnc2)ccc1OC(F)F
InChIInChI=1S/C16H18F2N2O2/c1-11(2)21-15-8-13(5-6-14(15)22-16(17)18)20-10-12-4-3-7-19-9-12/h3-9,11,16,20H,10H2,1-2H3
InChIKeyGKFLCAUTNRKBPG-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.08
Rot. Bonds7

About 4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline

4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline (PubChem CID 87482359) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline
PubChem CID87482359
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline
SMILESCC(C)Oc1cc(NCc2cccnc2)ccc1OC(F)F
InChIInChI=1S/C16H18F2N2O2/c1-11(2)21-15-8-13(5-6-14(15)22-16(17)18)20-10-12-4-3-7-19-9-12/h3-9,11,16,20H,10H2,1-2H3
InChIKeyGKFLCAUTNRKBPG-UHFFFAOYSA-N
XLogP4.08
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.08
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-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline (CID 87482359) is 4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline is CC(C)Oc1cc(NCc2cccnc2)ccc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is GKFLCAUTNRKBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2/c1-11(2)21-15-8-13(5-6-14(15)22-16(17)18)20-10-12-4-3-7-19-9-12/h3-9,11,16,20H,10H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline?
4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 308.33 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 87482359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).