[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine

C26H28FNO2S — CID 19106751

IUPAC[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine
SMILESCOC1(c2cc(F)cc(Sc3ccc(Cc4ccc(CN)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C26H28FNO2S/c1-29-26(10-12-30-13-11-26)22-15-23(27)17-25(16-22)31-24-8-6-20(7-9-24)14-19-2-4-21(18-28)5-3-19/h2-9,15-17H,10-14,18,28H2,1H3
InChIKeyFOUAYDMFOAOZJI-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.68
Rot. Bonds7

About [4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine

[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine (PubChem CID 19106751) has the molecular formula C26H28FNO2S and a molecular weight of 437.58 g/mol. Its IUPAC name is [4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine
PubChem CID19106751
Molecular FormulaC26H28FNO2S
Molecular Weight437.58 g/mol
Exact Mass437.18
IUPAC Name[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine
SMILESCOC1(c2cc(F)cc(Sc3ccc(Cc4ccc(CN)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C26H28FNO2S/c1-29-26(10-12-30-13-11-26)22-15-23(27)17-25(16-22)31-24-8-6-20(7-9-24)14-19-2-4-21(18-28)5-3-19/h2-9,15-17H,10-14,18,28H2,1H3
InChIKeyFOUAYDMFOAOZJI-UHFFFAOYSA-N
XLogP5.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine?
The IUPAC name of [4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine (CID 19106751) is [4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine.
What is the SMILES notation for [4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine?
The canonical SMILES for [4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine is COC1(c2cc(F)cc(Sc3ccc(Cc4ccc(CN)cc4)cc3)c2)CCOCC1.
What is the InChIKey of [4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine?
The InChIKey is FOUAYDMFOAOZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO2S/c1-29-26(10-12-30-13-11-26)22-15-23(27)17-25(16-22)31-24-8-6-20(7-9-24)14-19-2-4-21(18-28)5-3-19/h2-9,15-17H,10-14,18,28H2,1H3.
What are the key properties of [4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine?
[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine has a molecular weight of 437.58 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenyl]methanamine is sourced from PubChem (CID 19106751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).