(2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine

C14H7BrF5N — CID 164684940

IUPAC(2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine
SMILESFc1c(F)c(F)c(N2C[C@@H]2c2cccc(Br)c2)c(F)c1F
InChIInChI=1S/C14H7BrF5N/c15-7-3-1-2-6(4-7)8-5-21(8)14-12(19)10(17)9(16)11(18)13(14)20/h1-4,8H,5H2/t8-,21?/m1/s1
InChIKeyYWJIPXDPBIBOAG-LYTZFRAISA-N
MW364.11 g/mol
LogP4.71
Rot. Bonds2

About (2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine

(2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine (PubChem CID 164684940) has the molecular formula C14H7BrF5N and a molecular weight of 364.11 g/mol. Its IUPAC name is (2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine.

Molecular Properties

Compound Name(2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine
PubChem CID164684940
Molecular FormulaC14H7BrF5N
Molecular Weight364.11 g/mol
Exact Mass362.97
IUPAC Name(2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine
SMILESFc1c(F)c(F)c(N2C[C@@H]2c2cccc(Br)c2)c(F)c1F
InChIInChI=1S/C14H7BrF5N/c15-7-3-1-2-6(4-7)8-5-21(8)14-12(19)10(17)9(16)11(18)13(14)20/h1-4,8H,5H2/t8-,21?/m1/s1
InChIKeyYWJIPXDPBIBOAG-LYTZFRAISA-N
XLogP4.71
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.11
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine?
The IUPAC name of (2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine (CID 164684940) is (2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine.
What is the SMILES notation for (2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine?
The canonical SMILES for (2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine is Fc1c(F)c(F)c(N2C[C@@H]2c2cccc(Br)c2)c(F)c1F.
What is the InChIKey of (2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine?
The InChIKey is YWJIPXDPBIBOAG-LYTZFRAISA-N. The full InChI is InChI=1S/C14H7BrF5N/c15-7-3-1-2-6(4-7)8-5-21(8)14-12(19)10(17)9(16)11(18)13(14)20/h1-4,8H,5H2/t8-,21?/m1/s1.
What are the key properties of (2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine?
(2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine has a molecular weight of 364.11 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)aziridine is sourced from PubChem (CID 164684940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).