1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine

C17H21BrFNO — CID 107593416

IUPAC1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccc(-c2cc(Br)c(F)cc2C)o1
InChIInChI=1S/C17H21BrFNO/c1-4-8-20-15(5-2)17-7-6-16(21-17)12-10-13(18)14(19)9-11(12)3/h6-7,9-10,15,20H,4-5,8H2,1-3H3
InChIKeyPGSXVWWCZUPKFP-UHFFFAOYSA-N
MW354.26 g/mol
LogP5.61
Rot. Bonds6

About 1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine

1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine (PubChem CID 107593416) has the molecular formula C17H21BrFNO and a molecular weight of 354.26 g/mol. Its IUPAC name is 1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine
PubChem CID107593416
Molecular FormulaC17H21BrFNO
Molecular Weight354.26 g/mol
Exact Mass353.08
IUPAC Name1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccc(-c2cc(Br)c(F)cc2C)o1
InChIInChI=1S/C17H21BrFNO/c1-4-8-20-15(5-2)17-7-6-16(21-17)12-10-13(18)14(19)9-11(12)3/h6-7,9-10,15,20H,4-5,8H2,1-3H3
InChIKeyPGSXVWWCZUPKFP-UHFFFAOYSA-N
XLogP5.61
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.26
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine (CID 107593416) is 1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine is CCCNC(CC)c1ccc(-c2cc(Br)c(F)cc2C)o1.
What is the InChIKey of 1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine?
The InChIKey is PGSXVWWCZUPKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO/c1-4-8-20-15(5-2)17-7-6-16(21-17)12-10-13(18)14(19)9-11(12)3/h6-7,9-10,15,20H,4-5,8H2,1-3H3.
What are the key properties of 1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine?
1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine has a molecular weight of 354.26 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 107593416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).