4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline

C13H14BrF2N — CID 114189923

IUPAC4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline
SMILESCC(C)(C)C#CCNc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H14BrF2N/c1-13(2,3)5-4-6-17-12-8-10(15)9(14)7-11(12)16/h7-8,17H,6H2,1-3H3
InChIKeyOHHUVEHRBGUIKA-UHFFFAOYSA-N
MW302.16 g/mol
LogP4.19
Rot. Bonds2

About 4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline

4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline (PubChem CID 114189923) has the molecular formula C13H14BrF2N and a molecular weight of 302.16 g/mol. Its IUPAC name is 4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline
PubChem CID114189923
Molecular FormulaC13H14BrF2N
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline
SMILESCC(C)(C)C#CCNc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H14BrF2N/c1-13(2,3)5-4-6-17-12-8-10(15)9(14)7-11(12)16/h7-8,17H,6H2,1-3H3
InChIKeyOHHUVEHRBGUIKA-UHFFFAOYSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline
CID 107609345
4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline
CID 107611077
4-bromo-2,5-difluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 114015399
4-bromo-2,5-difluoro-N-heptan-4-ylaniline
CID 107609941
5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
CID 116737320
4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 103843080
4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline
CID 107609807
4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107609530
4-bromo-N-[(Z)-2,3-dichloroprop-2-enyl]-2,5-difluoroaniline
CID 107610901
2-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-4,4-dimethylpentanamide
CID 107611587
6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106709680
4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline
CID 107609420

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline (CID 114189923) is 4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline is CC(C)(C)C#CCNc1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline?
The InChIKey is OHHUVEHRBGUIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N/c1-13(2,3)5-4-6-17-12-8-10(15)9(14)7-11(12)16/h7-8,17H,6H2,1-3H3.
What are the key properties of 4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline?
4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline has a molecular weight of 302.16 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4,4-dimethylpent-2-ynyl)-2,5-difluoroaniline is sourced from PubChem (CID 114189923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).