4-bromo-2-fluoro-N-pent-4-ynylaniline

C11H11BrFN — CID 115871934

IUPAC4-bromo-2-fluoro-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFN/c1-2-3-4-7-14-11-6-5-9(12)8-10(11)13/h1,5-6,8,14H,3-4,7H2
InChIKeyXQKNFJVTQSROLL-UHFFFAOYSA-N
MW256.12 g/mol
LogP3.41
Rot. Bonds4

About 4-bromo-2-fluoro-N-pent-4-ynylaniline

4-bromo-2-fluoro-N-pent-4-ynylaniline (PubChem CID 115871934) has the molecular formula C11H11BrFN and a molecular weight of 256.12 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-pent-4-ynylaniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-pent-4-ynylaniline
PubChem CID115871934
Molecular FormulaC11H11BrFN
Molecular Weight256.12 g/mol
Exact Mass255.01
IUPAC Name4-bromo-2-fluoro-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFN/c1-2-3-4-7-14-11-6-5-9(12)8-10(11)13/h1,5-6,8,14H,3-4,7H2
InChIKeyXQKNFJVTQSROLL-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 53.41
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

5-(4-bromo-2-fluoroanilino)-N'-hydroxypentanimidamide
CID 77026696
5-bromo-N-hex-5-ynyl-2-nitroaniline
CID 103780127
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline
CID 60916324
3-fluoro-2-methyl-N-pent-4-ynylaniline
CID 115872054
2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline
CID 106214514
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525
5-bromo-2-(but-3-ynylamino)benzoic acid
CID 114895820
5-bromo-N-pent-4-ynylpyridin-3-amine
CID 103704408
5-bromo-N-pent-4-ynylpyridin-2-amine
CID 103704439
4-chloro-3-fluoro-N-pent-4-ynylaniline
CID 115872006
3-bromo-4-methyl-N-pent-4-ynylaniline
CID 115871986
4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
CID 106222401

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-pent-4-ynylaniline?
The IUPAC name of 4-bromo-2-fluoro-N-pent-4-ynylaniline (CID 115871934) is 4-bromo-2-fluoro-N-pent-4-ynylaniline.
What is the SMILES notation for 4-bromo-2-fluoro-N-pent-4-ynylaniline?
The canonical SMILES for 4-bromo-2-fluoro-N-pent-4-ynylaniline is C#CCCCNc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-pent-4-ynylaniline?
The InChIKey is XQKNFJVTQSROLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN/c1-2-3-4-7-14-11-6-5-9(12)8-10(11)13/h1,5-6,8,14H,3-4,7H2.
What are the key properties of 4-bromo-2-fluoro-N-pent-4-ynylaniline?
4-bromo-2-fluoro-N-pent-4-ynylaniline has a molecular weight of 256.12 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-pent-4-ynylaniline is sourced from PubChem (CID 115871934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).