5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline

C9H9BrF3N — CID 102853522

IUPAC5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline
SMILESFCCCNc1cc(Br)c(F)cc1F
InChIInChI=1S/C9H9BrF3N/c10-6-4-9(14-3-1-2-11)8(13)5-7(6)12/h4-5,14H,1-3H2
InChIKeyBPJQPOPBXHTAJU-UHFFFAOYSA-N
MW268.08 g/mol
LogP3.50
Rot. Bonds4

About 5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline

5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline (PubChem CID 102853522) has the molecular formula C9H9BrF3N and a molecular weight of 268.08 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline
PubChem CID102853522
Molecular FormulaC9H9BrF3N
Molecular Weight268.08 g/mol
Exact Mass266.99
IUPAC Name5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline
SMILESFCCCNc1cc(Br)c(F)cc1F
InChIInChI=1S/C9H9BrF3N/c10-6-4-9(14-3-1-2-11)8(13)5-7(6)12/h4-5,14H,1-3H2
InChIKeyBPJQPOPBXHTAJU-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 53.50
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_1', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-N-(3-fluoropropyl)aniline
CID 81106316
3-(5-bromo-2,4-difluoroanilino)propanoic acid
CID 102853464
5-chloro-2-fluoro-N-(3-fluoropropyl)aniline
CID 81107052
6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106709680
5-bromo-2,4-difluoro-N-(2-propoxyethyl)aniline
CID 106452646
5-bromo-2,4-difluoro-N-prop-2-enylaniline
CID 102847120
5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline
CID 102853347
2-bromo-N-(3-fluoropropyl)aniline
CID 81105386
4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline
CID 107609345
3,5-difluoro-1-N-(3-fluoropropyl)benzene-1,2-diamine
CID 130503893
2,3,5,6-tetrafluoro-N-(3-fluoropropyl)aniline
CID 107644218
5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline
CID 107899325

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline?
The IUPAC name of 5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline (CID 102853522) is 5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline?
The canonical SMILES for 5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline is FCCCNc1cc(Br)c(F)cc1F.
What is the InChIKey of 5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline?
The InChIKey is BPJQPOPBXHTAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N/c10-6-4-9(14-3-1-2-11)8(13)5-7(6)12/h4-5,14H,1-3H2.
What are the key properties of 5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline?
5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline has a molecular weight of 268.08 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline is sourced from PubChem (CID 102853522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).