4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline

C9H9BrCl2FN — CID 107788830

IUPAC4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline
SMILESFCCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C9H9BrCl2FN/c10-6-2-3-7(9(12)8(6)11)14-5-1-4-13/h2-3,14H,1,4-5H2
InChIKeySPRVGYXYPGVUGO-UHFFFAOYSA-N
MW300.99 g/mol
LogP4.53
Rot. Bonds4

About 4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline

4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline (PubChem CID 107788830) has the molecular formula C9H9BrCl2FN and a molecular weight of 300.99 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline
PubChem CID107788830
Molecular FormulaC9H9BrCl2FN
Molecular Weight300.99 g/mol
Exact Mass298.93
IUPAC Name4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline
SMILESFCCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C9H9BrCl2FN/c10-6-2-3-7(9(12)8(6)11)14-5-1-4-13/h2-3,14H,1,4-5H2
InChIKeySPRVGYXYPGVUGO-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.99
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline (CID 107788830) is 4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline is FCCCNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline?
The InChIKey is SPRVGYXYPGVUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2FN/c10-6-2-3-7(9(12)8(6)11)14-5-1-4-13/h2-3,14H,1,4-5H2.
What are the key properties of 4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline?
4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline has a molecular weight of 300.99 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-(3-fluoropropyl)aniline is sourced from PubChem (CID 107788830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).