4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine

C15H16BrFN2 — CID 90413394

IUPAC4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NCCCc1cccc(F)c1
InChIInChI=1S/C15H16BrFN2/c16-12-6-7-14(18)15(10-12)19-8-2-4-11-3-1-5-13(17)9-11/h1,3,5-7,9-10,19H,2,4,8,18H2
InChIKeyPXVUSHLUCGVLDS-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.22
Rot. Bonds5

About 4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine

4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine (PubChem CID 90413394) has the molecular formula C15H16BrFN2 and a molecular weight of 323.21 g/mol. Its IUPAC name is 4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine
PubChem CID90413394
Molecular FormulaC15H16BrFN2
Molecular Weight323.21 g/mol
Exact Mass322.05
IUPAC Name4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NCCCc1cccc(F)c1
InChIInChI=1S/C15H16BrFN2/c16-12-6-7-14(18)15(10-12)19-8-2-4-11-3-1-5-13(17)9-11/h1,3,5-7,9-10,19H,2,4,8,18H2
InChIKeyPXVUSHLUCGVLDS-UHFFFAOYSA-N
XLogP4.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine (CID 90413394) is 4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine is Nc1ccc(Br)cc1NCCCc1cccc(F)c1.
What is the InChIKey of 4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine?
The InChIKey is PXVUSHLUCGVLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2/c16-12-6-7-14(18)15(10-12)19-8-2-4-11-3-1-5-13(17)9-11/h1,3,5-7,9-10,19H,2,4,8,18H2.
What are the key properties of 4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine?
4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine has a molecular weight of 323.21 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[3-(3-fluorophenyl)propyl]benzene-1,2-diamine is sourced from PubChem (CID 90413394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).