5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline

C12H16BrF2N — CID 102852837

IUPAC5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline
SMILESCCCC(C)CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C12H16BrF2N/c1-3-4-8(2)7-16-12-5-9(13)10(14)6-11(12)15/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyXJUDZGUIPPOEKY-UHFFFAOYSA-N
MW292.17 g/mol
LogP4.58
Rot. Bonds5

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

5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline (PubChem CID 102852837) has the molecular formula C12H16BrF2N and a molecular weight of 292.17 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline
PubChem CID102852837
Molecular FormulaC12H16BrF2N
Molecular Weight292.17 g/mol
Exact Mass291.04
IUPAC Name5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline
SMILESCCCC(C)CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C12H16BrF2N/c1-3-4-8(2)7-16-12-5-9(13)10(14)6-11(12)15/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyXJUDZGUIPPOEKY-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 54.58
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-(2-methylpentyl)aniline
CID 43102033
5-chloro-2-fluoro-N-(2-methylpentyl)aniline
CID 43438253
5-bromo-2,4-difluoro-N-(2-phenylpropyl)aniline
CID 102853196
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
4-bromo-2,5-difluoro-N-heptan-4-ylaniline
CID 107609941
5-bromo-2,4-difluoro-N-(2-propoxyethyl)aniline
CID 106452646
2-(5-bromo-2,4-difluoroanilino)-N-(3-methylbutan-2-yl)acetamide
CID 102847113
2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide
CID 102847112
2-amino-3-(5-bromo-2,4-difluoroanilino)propanamide
CID 103268919
2,6-dibromo-N-(2-methylpentyl)aniline
CID 107597227
5-bromo-N-(2-ethylbutyl)-4-fluoro-2-methylaniline
CID 107591186
ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate
CID 107591791

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline?
The IUPAC name of 5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline (CID 102852837) is 5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline?
The canonical SMILES for 5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline is CCCC(C)CNc1cc(Br)c(F)cc1F.
What is the InChIKey of 5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline?
The InChIKey is XJUDZGUIPPOEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2N/c1-3-4-8(2)7-16-12-5-9(13)10(14)6-11(12)15/h5-6,8,16H,3-4,7H2,1-2H3.
What are the key properties of 5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline?
5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline has a molecular weight of 292.17 g/mol, XLogP of 4.58, 5 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-(2-methylpentyl)aniline is sourced from PubChem (CID 102852837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).