4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline

C28H27FN2O2 — CID 156515966

IUPAC4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline
SMILESCCCNc1ccc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)cc1F
InChIInChI=1S/C28H27FN2O2/c1-2-17-30-26-15-13-23(18-25(26)29)24-14-16-27(32-19-21-9-5-3-6-10-21)31-28(24)33-20-22-11-7-4-8-12-22/h3-16,18,30H,2,17,19-20H2,1H3
InChIKeyCBVUALMVZQVNQP-UHFFFAOYSA-N
MW442.53 g/mol
LogP6.87
Rot. Bonds10

About 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline

4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline (PubChem CID 156515966) has the molecular formula C28H27FN2O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline.

Molecular Properties

Compound Name4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline
PubChem CID156515966
Molecular FormulaC28H27FN2O2
Molecular Weight442.53 g/mol
Exact Mass442.21
IUPAC Name4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline
SMILESCCCNc1ccc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)cc1F
InChIInChI=1S/C28H27FN2O2/c1-2-17-30-26-15-13-23(18-25(26)29)24-14-16-27(32-19-21-9-5-3-6-10-21)31-28(24)33-20-22-11-7-4-8-12-22/h3-16,18,30H,2,17,19-20H2,1H3
InChIKeyCBVUALMVZQVNQP-UHFFFAOYSA-N
XLogP6.87
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline?
The IUPAC name of 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline (CID 156515966) is 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline.
What is the SMILES notation for 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline?
The canonical SMILES for 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline is CCCNc1ccc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)cc1F.
What is the InChIKey of 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline?
The InChIKey is CBVUALMVZQVNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O2/c1-2-17-30-26-15-13-23(18-25(26)29)24-14-16-27(32-19-21-9-5-3-6-10-21)31-28(24)33-20-22-11-7-4-8-12-22/h3-16,18,30H,2,17,19-20H2,1H3.
What are the key properties of 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline?
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline has a molecular weight of 442.53 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-N-propylaniline is sourced from PubChem (CID 156515966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).