5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine

C20H20BrFN2O — CID 66577274

IUPAC5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine
SMILESCc1noc(-c2ccc(Br)cc2)c1NCCC(C)c1cccc(F)c1
InChIInChI=1S/C20H20BrFN2O/c1-13(16-4-3-5-18(22)12-16)10-11-23-19-14(2)24-25-20(19)15-6-8-17(21)9-7-15/h3-9,12-13,23H,10-11H2,1-2H3
InChIKeyFUPVAAQLNXZMRJ-UHFFFAOYSA-N
MW403.30 g/mol
LogP6.16
Rot. Bonds6

About 5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine

5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine (PubChem CID 66577274) has the molecular formula C20H20BrFN2O and a molecular weight of 403.30 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine
PubChem CID66577274
Molecular FormulaC20H20BrFN2O
Molecular Weight403.30 g/mol
Exact Mass402.07
IUPAC Name5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine
SMILESCc1noc(-c2ccc(Br)cc2)c1NCCC(C)c1cccc(F)c1
InChIInChI=1S/C20H20BrFN2O/c1-13(16-4-3-5-18(22)12-16)10-11-23-19-14(2)24-25-20(19)15-6-8-17(21)9-7-15/h3-9,12-13,23H,10-11H2,1-2H3
InChIKeyFUPVAAQLNXZMRJ-UHFFFAOYSA-N
XLogP6.16
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.30
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine?
The IUPAC name of 5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine (CID 66577274) is 5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine is Cc1noc(-c2ccc(Br)cc2)c1NCCC(C)c1cccc(F)c1.
What is the InChIKey of 5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine?
The InChIKey is FUPVAAQLNXZMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O/c1-13(16-4-3-5-18(22)12-16)10-11-23-19-14(2)24-25-20(19)15-6-8-17(21)9-7-15/h3-9,12-13,23H,10-11H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine?
5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine has a molecular weight of 403.30 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[3-(3-fluorophenyl)butyl]-3-methyl-1,2-oxazol-4-amine is sourced from PubChem (CID 66577274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).