4-bromo-2,5-difluoro-N-heptan-4-ylaniline

C13H18BrF2N — CID 107609941

IUPAC4-bromo-2,5-difluoro-N-heptan-4-ylaniline
SMILESCCCC(CCC)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H18BrF2N/c1-3-5-9(6-4-2)17-13-8-11(15)10(14)7-12(13)16/h7-9,17H,3-6H2,1-2H3
InChIKeyAWQYGTYIAIBATO-UHFFFAOYSA-N
MW306.19 g/mol
LogP5.11
Rot. Bonds6

About 4-bromo-2,5-difluoro-N-heptan-4-ylaniline

4-bromo-2,5-difluoro-N-heptan-4-ylaniline (PubChem CID 107609941) has the molecular formula C13H18BrF2N and a molecular weight of 306.19 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-heptan-4-ylaniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-heptan-4-ylaniline
PubChem CID107609941
Molecular FormulaC13H18BrF2N
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name4-bromo-2,5-difluoro-N-heptan-4-ylaniline
SMILESCCCC(CCC)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H18BrF2N/c1-3-5-9(6-4-2)17-13-8-11(15)10(14)7-12(13)16/h7-9,17H,3-6H2,1-2H3
InChIKeyAWQYGTYIAIBATO-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.19
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-fluoro-N-heptan-4-ylaniline
CID 28517550
2-(4-bromo-2,5-difluoroanilino)butanamide
CID 107611163
2-bromo-5-chloro-N-heptan-4-ylaniline
CID 81264426
5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline
CID 102852837
4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline
CID 107609450
2-(4-bromo-2,5-difluoroanilino)-N-pentan-3-ylacetamide
CID 103843112
6-fluoro-7-(heptan-4-ylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43723940
2-bromo-4,6-difluoro-N-undecan-6-ylaniline
CID 63423408
4-bromo-2,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 107609511
5-bromo-2-chloro-N-heptan-4-ylaniline
CID 63478782
4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline
CID 114189923
4-bromo-2,5-difluoro-N-(2-methoxy-1-phenylethyl)aniline
CID 107609296

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-heptan-4-ylaniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-heptan-4-ylaniline (CID 107609941) is 4-bromo-2,5-difluoro-N-heptan-4-ylaniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-heptan-4-ylaniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-heptan-4-ylaniline is CCCC(CCC)Nc1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-2,5-difluoro-N-heptan-4-ylaniline?
The InChIKey is AWQYGTYIAIBATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N/c1-3-5-9(6-4-2)17-13-8-11(15)10(14)7-12(13)16/h7-9,17H,3-6H2,1-2H3.
What are the key properties of 4-bromo-2,5-difluoro-N-heptan-4-ylaniline?
4-bromo-2,5-difluoro-N-heptan-4-ylaniline has a molecular weight of 306.19 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-heptan-4-ylaniline is sourced from PubChem (CID 107609941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).