2-bromo-4-chloro-N-(3-fluoropropyl)aniline

C9H10BrClFN — CID 81270701

IUPAC2-bromo-4-chloro-N-(3-fluoropropyl)aniline
SMILESFCCCNc1ccc(Cl)cc1Br
InChIInChI=1S/C9H10BrClFN/c10-8-6-7(11)2-3-9(8)13-5-1-4-12/h2-3,6,13H,1,4-5H2
InChIKeyGNEXNOKEWQEVKJ-UHFFFAOYSA-N
MW266.54 g/mol
LogP3.87
Rot. Bonds4

About 2-bromo-4-chloro-N-(3-fluoropropyl)aniline

2-bromo-4-chloro-N-(3-fluoropropyl)aniline (PubChem CID 81270701) has the molecular formula C9H10BrClFN and a molecular weight of 266.54 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-(3-fluoropropyl)aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-(3-fluoropropyl)aniline
PubChem CID81270701
Molecular FormulaC9H10BrClFN
Molecular Weight266.54 g/mol
Exact Mass264.97
IUPAC Name2-bromo-4-chloro-N-(3-fluoropropyl)aniline
SMILESFCCCNc1ccc(Cl)cc1Br
InChIInChI=1S/C9H10BrClFN/c10-8-6-7(11)2-3-9(8)13-5-1-4-12/h2-3,6,13H,1,4-5H2
InChIKeyGNEXNOKEWQEVKJ-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-(3-fluoropropyl)aniline?
The IUPAC name of 2-bromo-4-chloro-N-(3-fluoropropyl)aniline (CID 81270701) is 2-bromo-4-chloro-N-(3-fluoropropyl)aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-(3-fluoropropyl)aniline?
The canonical SMILES for 2-bromo-4-chloro-N-(3-fluoropropyl)aniline is FCCCNc1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-N-(3-fluoropropyl)aniline?
The InChIKey is GNEXNOKEWQEVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClFN/c10-8-6-7(11)2-3-9(8)13-5-1-4-12/h2-3,6,13H,1,4-5H2.
What are the key properties of 2-bromo-4-chloro-N-(3-fluoropropyl)aniline?
2-bromo-4-chloro-N-(3-fluoropropyl)aniline has a molecular weight of 266.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-(3-fluoropropyl)aniline is sourced from PubChem (CID 81270701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).