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

C9H10BrClFN — CID 81105577

IUPAC5-bromo-2-chloro-N-(3-fluoropropyl)aniline
SMILESFCCCNc1cc(Br)ccc1Cl
InChIInChI=1S/C9H10BrClFN/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-3,6,13H,1,4-5H2
InChIKeyRFYWAMSHRUJICE-UHFFFAOYSA-N
MW266.54 g/mol
LogP3.87
Rot. Bonds4

About 5-bromo-2-chloro-N-(3-fluoropropyl)aniline

5-bromo-2-chloro-N-(3-fluoropropyl)aniline (PubChem CID 81105577) has the molecular formula C9H10BrClFN and a molecular weight of 266.54 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(3-fluoropropyl)aniline.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(3-fluoropropyl)aniline
PubChem CID81105577
Molecular FormulaC9H10BrClFN
Molecular Weight266.54 g/mol
Exact Mass264.97
IUPAC Name5-bromo-2-chloro-N-(3-fluoropropyl)aniline
SMILESFCCCNc1cc(Br)ccc1Cl
InChIInChI=1S/C9H10BrClFN/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-3,6,13H,1,4-5H2
InChIKeyRFYWAMSHRUJICE-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 5-bromo-2-chloro-N-(3-fluoropropyl)aniline?
The IUPAC name of 5-bromo-2-chloro-N-(3-fluoropropyl)aniline (CID 81105577) is 5-bromo-2-chloro-N-(3-fluoropropyl)aniline.
What is the SMILES notation for 5-bromo-2-chloro-N-(3-fluoropropyl)aniline?
The canonical SMILES for 5-bromo-2-chloro-N-(3-fluoropropyl)aniline is FCCCNc1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-(3-fluoropropyl)aniline?
The InChIKey is RFYWAMSHRUJICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClFN/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-3,6,13H,1,4-5H2.
What are the key properties of 5-bromo-2-chloro-N-(3-fluoropropyl)aniline?
5-bromo-2-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 5-bromo-2-chloro-N-(3-fluoropropyl)aniline is sourced from PubChem (CID 81105577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).