3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine

C28H29F2NOS — CID 142351226

IUPAC3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine
SMILESCCCC(CC)Oc1ccc(C2=C(c3ccc(C)c(F)c3F)CSc3cc(N)ccc32)cc1
InChIInChI=1S/C28H29F2NOS/c1-4-6-20(5-2)32-21-11-8-18(9-12-21)26-23-14-10-19(31)15-25(23)33-16-24(26)22-13-7-17(3)27(29)28(22)30/h7-15,20H,4-6,16,31H2,1-3H3
InChIKeyBHNHUWSVTQBDTL-UHFFFAOYSA-N
MW465.61 g/mol
LogP7.88
Rot. Bonds7

About 3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine

3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine (PubChem CID 142351226) has the molecular formula C28H29F2NOS and a molecular weight of 465.61 g/mol. Its IUPAC name is 3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine.

Molecular Properties

Compound Name3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine
PubChem CID142351226
Molecular FormulaC28H29F2NOS
Molecular Weight465.61 g/mol
Exact Mass465.19
IUPAC Name3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine
SMILESCCCC(CC)Oc1ccc(C2=C(c3ccc(C)c(F)c3F)CSc3cc(N)ccc32)cc1
InChIInChI=1S/C28H29F2NOS/c1-4-6-20(5-2)32-21-11-8-18(9-12-21)26-23-14-10-19(31)15-25(23)33-16-24(26)22-13-7-17(3)27(29)28(22)30/h7-15,20H,4-6,16,31H2,1-3H3
InChIKeyBHNHUWSVTQBDTL-UHFFFAOYSA-N
XLogP7.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine?
The IUPAC name of 3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine (CID 142351226) is 3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine.
What is the SMILES notation for 3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine?
The canonical SMILES for 3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine is CCCC(CC)Oc1ccc(C2=C(c3ccc(C)c(F)c3F)CSc3cc(N)ccc32)cc1.
What is the InChIKey of 3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine?
The InChIKey is BHNHUWSVTQBDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NOS/c1-4-6-20(5-2)32-21-11-8-18(9-12-21)26-23-14-10-19(31)15-25(23)33-16-24(26)22-13-7-17(3)27(29)28(22)30/h7-15,20H,4-6,16,31H2,1-3H3.
What are the key properties of 3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine?
3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine has a molecular weight of 465.61 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-4-methylphenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine is sourced from PubChem (CID 142351226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).