(3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine

C20H13BrF3N3 — CID 54596751

IUPAC(3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine
SMILESNC1=N[C@@](c2cccc(Br)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
InChIInChI=1S/C20H13BrF3N3/c21-13-4-1-3-11(9-13)20(12-7-8-26-16(10-12)18(23)24)14-5-2-6-15(22)17(14)19(25)27-20/h1-10,18H,(H2,25,27)/t20-/m0/s1
InChIKeyMZOQLWSQXXPCKT-FQEVSTJZSA-N
MW432.24 g/mol
LogP4.93
Rot. Bonds3

About (3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine

(3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine (PubChem CID 54596751) has the molecular formula C20H13BrF3N3 and a molecular weight of 432.24 g/mol. Its IUPAC name is (3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine.

Molecular Properties

Compound Name(3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine
PubChem CID54596751
Molecular FormulaC20H13BrF3N3
Molecular Weight432.24 g/mol
Exact Mass431.02
IUPAC Name(3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine
SMILESNC1=N[C@@](c2cccc(Br)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
InChIInChI=1S/C20H13BrF3N3/c21-13-4-1-3-11(9-13)20(12-7-8-26-16(10-12)18(23)24)14-5-2-6-15(22)17(14)19(25)27-20/h1-10,18H,(H2,25,27)/t20-/m0/s1
InChIKeyMZOQLWSQXXPCKT-FQEVSTJZSA-N
XLogP4.93
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine?
The IUPAC name of (3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine (CID 54596751) is (3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine.
What is the SMILES notation for (3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine?
The canonical SMILES for (3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine is NC1=N[C@@](c2cccc(Br)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21.
What is the InChIKey of (3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine?
The InChIKey is MZOQLWSQXXPCKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H13BrF3N3/c21-13-4-1-3-11(9-13)20(12-7-8-26-16(10-12)18(23)24)14-5-2-6-15(22)17(14)19(25)27-20/h1-10,18H,(H2,25,27)/t20-/m0/s1.
What are the key properties of (3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine?
(3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine has a molecular weight of 432.24 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-bromophenyl)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoroisoindol-1-amine is sourced from PubChem (CID 54596751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).