3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine

C21H14BrF3N2O — CID 58579507

IUPAC3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine
SMILESCOc1cc(C2(c3cccc(Br)c3)N=C(N)c3c(F)cccc32)cc(F)c1F
InChIInChI=1S/C21H14BrF3N2O/c1-28-17-10-12(9-16(24)19(17)25)21(11-4-2-5-13(22)8-11)14-6-3-7-15(23)18(14)20(26)27-21/h2-10H,1H3,(H2,26,27)
InChIKeyCXZAHYRFCGSOBZ-UHFFFAOYSA-N
MW447.25 g/mol
LogP4.89
Rot. Bonds3

About 3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine

3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine (PubChem CID 58579507) has the molecular formula C21H14BrF3N2O and a molecular weight of 447.25 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine
PubChem CID58579507
Molecular FormulaC21H14BrF3N2O
Molecular Weight447.25 g/mol
Exact Mass446.02
IUPAC Name3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine
SMILESCOc1cc(C2(c3cccc(Br)c3)N=C(N)c3c(F)cccc32)cc(F)c1F
InChIInChI=1S/C21H14BrF3N2O/c1-28-17-10-12(9-16(24)19(17)25)21(11-4-2-5-13(22)8-11)14-6-3-7-15(23)18(14)20(26)27-21/h2-10H,1H3,(H2,26,27)
InChIKeyCXZAHYRFCGSOBZ-UHFFFAOYSA-N
XLogP4.89
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.25
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine?
The IUPAC name of 3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine (CID 58579507) is 3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine.
What is the SMILES notation for 3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine?
The canonical SMILES for 3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine is COc1cc(C2(c3cccc(Br)c3)N=C(N)c3c(F)cccc32)cc(F)c1F.
What is the InChIKey of 3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine?
The InChIKey is CXZAHYRFCGSOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N2O/c1-28-17-10-12(9-16(24)19(17)25)21(11-4-2-5-13(22)8-11)14-6-3-7-15(23)18(14)20(26)27-21/h2-10H,1H3,(H2,26,27).
What are the key properties of 3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine?
3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine has a molecular weight of 447.25 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-(3,4-difluoro-5-methoxyphenyl)-7-fluoroisoindol-1-amine is sourced from PubChem (CID 58579507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).