2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline

C10H8BrClFN — CID 107611249

IUPAC2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline
SMILESC#CC(C)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C10H8BrClFN/c1-3-6(2)14-10-8(11)4-7(13)5-9(10)12/h1,4-6,14H,2H3
InChIKeyLZNUUCLAQYBZIZ-UHFFFAOYSA-N
MW276.54 g/mol
LogP3.68
Rot. Bonds2

About 2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline

2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline (PubChem CID 107611249) has the molecular formula C10H8BrClFN and a molecular weight of 276.54 g/mol. Its IUPAC name is 2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline
PubChem CID107611249
Molecular FormulaC10H8BrClFN
Molecular Weight276.54 g/mol
Exact Mass274.95
IUPAC Name2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline
SMILESC#CC(C)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C10H8BrClFN/c1-3-6(2)14-10-8(11)4-7(13)5-9(10)12/h1,4-6,14H,2H3
InChIKeyLZNUUCLAQYBZIZ-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile
CID 107610420
2-bromo-6-chloro-N-(1,1-difluoropropan-2-yl)-4-fluoroaniline
CID 107610495
2-bromo-6-chloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-fluoroaniline
CID 107610390
2-bromo-6-chloro-N-(2,6-dimethylheptan-4-yl)-4-fluoroaniline
CID 107610149
2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline
CID 107610538
2-(2-bromo-6-chloro-4-fluoroanilino)propanamide
CID 107611552
N-but-3-yn-2-yl-3-chloro-5-fluoroaniline
CID 107364846
2-bromo-6-chloro-4-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 107610244
2-bromo-6-chloro-N-(1-cyclopropylpropan-2-yl)-4-fluoroaniline
CID 107610311
2-bromo-6-chloro-4-fluoro-N-hex-5-en-2-ylaniline
CID 107610038
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,6-dichloro-4-fluoroaniline
CID 83076232
N-(2-bromo-6-chloro-4-fluorophenyl)prop-2-ynamide
CID 107612535

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline?
The IUPAC name of 2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline (CID 107611249) is 2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline.
What is the SMILES notation for 2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline?
The canonical SMILES for 2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline is C#CC(C)Nc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline?
The InChIKey is LZNUUCLAQYBZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClFN/c1-3-6(2)14-10-8(11)4-7(13)5-9(10)12/h1,4-6,14H,2H3.
What are the key properties of 2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline?
2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline has a molecular weight of 276.54 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline is sourced from PubChem (CID 107611249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).