4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline

C12H16BrF2N — CID 107609345

IUPAC4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline
SMILESCC(C)(C)CCNc1cc(F)c(Br)cc1F
InChIInChI=1S/C12H16BrF2N/c1-12(2,3)4-5-16-11-7-9(14)8(13)6-10(11)15/h6-7,16H,4-5H2,1-3H3
InChIKeyVQVQMQPFRDOFQV-UHFFFAOYSA-N
MW292.17 g/mol
LogP4.58
Rot. Bonds3

About 4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline

4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline (PubChem CID 107609345) has the molecular formula C12H16BrF2N and a molecular weight of 292.17 g/mol. Its IUPAC name is 4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline
PubChem CID107609345
Molecular FormulaC12H16BrF2N
Molecular Weight292.17 g/mol
Exact Mass291.04
IUPAC Name4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline
SMILESCC(C)(C)CCNc1cc(F)c(Br)cc1F
InChIInChI=1S/C12H16BrF2N/c1-12(2,3)4-5-16-11-7-9(14)8(13)6-10(11)15/h6-7,16H,4-5H2,1-3H3
InChIKeyVQVQMQPFRDOFQV-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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-2,5-difluoro-N-(2-methylsulfonylethyl)aniline
CID 107611077
4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline
CID 114189923
4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 103843080
N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline
CID 60679773
5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline
CID 102853522
6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106709680
3-(4-bromo-2,5-difluoroanilino)-N'-hydroxypropanimidamide
CID 107613140
5-(3,3-dimethylbutylamino)-2,4-difluorobenzamide
CID 62964464
4-bromo-N-[2-(4,6-dichloropyrimidin-5-yl)ethyl]-2,5-difluoroaniline
CID 86637396
2-(4-bromo-2,5-difluoroanilino)-N-propylacetamide
CID 103843113
5-bromo-2,4-difluoro-N-(2-propoxyethyl)aniline
CID 106452646
1-(4-bromo-5-tert-butyl-2-fluorophenyl)-3-(3,3-dimethylbutyl)urea
CID 169074986

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline (CID 107609345) is 4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline is CC(C)(C)CCNc1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline?
The InChIKey is VQVQMQPFRDOFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2N/c1-12(2,3)4-5-16-11-7-9(14)8(13)6-10(11)15/h6-7,16H,4-5H2,1-3H3.
What are the key properties of 4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline?
4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline has a molecular weight of 292.17 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline is sourced from PubChem (CID 107609345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).