2-(4-chlorobut-1-ynyl)-4-fluoroaniline

C10H9ClFN — CID 170467482

IUPAC2-(4-chlorobut-1-ynyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1C#CCCCl
InChIInChI=1S/C10H9ClFN/c11-6-2-1-3-8-7-9(12)4-5-10(8)13/h4-5,7H,2,6,13H2
InChIKeyNQRNXYXXLHLWTN-UHFFFAOYSA-N
MW197.64 g/mol
LogP2.39
Rot. Bonds1

About 2-(4-chlorobut-1-ynyl)-4-fluoroaniline

2-(4-chlorobut-1-ynyl)-4-fluoroaniline (PubChem CID 170467482) has the molecular formula C10H9ClFN and a molecular weight of 197.64 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-4-fluoroaniline
PubChem CID170467482
Molecular FormulaC10H9ClFN
Molecular Weight197.64 g/mol
Exact Mass197.04
IUPAC Name2-(4-chlorobut-1-ynyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1C#CCCCl
InChIInChI=1S/C10H9ClFN/c11-6-2-1-3-8-7-9(12)4-5-10(8)13/h4-5,7H,2,6,13H2
InChIKeyNQRNXYXXLHLWTN-UHFFFAOYSA-N
XLogP2.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.64
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline
CID 170467805
[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine
CID 170467749
4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline
CID 170468344
4-amino-3-(4-chlorobut-1-ynyl)benzoic acid
CID 170468156
1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene
CID 83161823
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
2-(4-bromobut-1-ynyl)-5-fluoroaniline
CID 170465771
3-amino-4-(4-chlorobut-1-ynyl)phenol
CID 170467549
2-but-1-ynyl-4-fluoroaniline;2-ethyl-5-fluoro-1H-indole
CID 158995985
2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene
CID 55197478
2-amino-5-fluorobenzonitrile
CID 2737704
2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene
CID 65095669

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-4-fluoroaniline?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-4-fluoroaniline (CID 170467482) is 2-(4-chlorobut-1-ynyl)-4-fluoroaniline.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-4-fluoroaniline?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-4-fluoroaniline is Nc1ccc(F)cc1C#CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-4-fluoroaniline?
The InChIKey is NQRNXYXXLHLWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN/c11-6-2-1-3-8-7-9(12)4-5-10(8)13/h4-5,7H,2,6,13H2.
What are the key properties of 2-(4-chlorobut-1-ynyl)-4-fluoroaniline?
2-(4-chlorobut-1-ynyl)-4-fluoroaniline has a molecular weight of 197.64 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-4-fluoroaniline is sourced from PubChem (CID 170467482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).