4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline

C11H11BrFN — CID 131160322

IUPAC4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline
SMILESC#CCCNc1ccc(Br)c(C)c1F
InChIInChI=1S/C11H11BrFN/c1-3-4-7-14-10-6-5-9(12)8(2)11(10)13/h1,5-6,14H,4,7H2,2H3
InChIKeyDZOYPJHMIAWIFQ-UHFFFAOYSA-N
MW256.12 g/mol
LogP3.33
Rot. Bonds3

About 4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline

4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline (PubChem CID 131160322) has the molecular formula C11H11BrFN and a molecular weight of 256.12 g/mol. Its IUPAC name is 4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline
PubChem CID131160322
Molecular FormulaC11H11BrFN
Molecular Weight256.12 g/mol
Exact Mass255.01
IUPAC Name4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline
SMILESC#CCCNc1ccc(Br)c(C)c1F
InChIInChI=1S/C11H11BrFN/c1-3-4-7-14-10-6-5-9(12)8(2)11(10)13/h1,5-6,14H,4,7H2,2H3
InChIKeyDZOYPJHMIAWIFQ-UHFFFAOYSA-N
XLogP3.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-but-3-ynyl-2,3-dichloroaniline
CID 107788934
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525
2,6-dibromo-N-but-3-ynyl-4-methylaniline
CID 63655061
N-but-3-ynyl-2-chloro-5-fluoroaniline
CID 103864067
4-bromo-2-fluoro-N-pent-4-ynylaniline
CID 115871934
3-fluoro-2-methyl-N-pent-4-ynylaniline
CID 115872054
2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline
CID 106214514
5-bromo-2-(but-3-ynylamino)benzoic acid
CID 114895820
3-bromo-4-methyl-N-pent-4-ynylaniline
CID 115871986
N-but-3-ynyl-4-methylsulfonylaniline
CID 63654849
N-but-3-ynyl-2-chloro-5-methoxyaniline
CID 63655270
2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline
CID 104723520

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline?
The IUPAC name of 4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline (CID 131160322) is 4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline.
What is the SMILES notation for 4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline?
The canonical SMILES for 4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline is C#CCCNc1ccc(Br)c(C)c1F.
What is the InChIKey of 4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline?
The InChIKey is DZOYPJHMIAWIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN/c1-3-4-7-14-10-6-5-9(12)8(2)11(10)13/h1,5-6,14H,4,7H2,2H3.
What are the key properties of 4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline?
4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline has a molecular weight of 256.12 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline is sourced from PubChem (CID 131160322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).