4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene

C10H7ClFNO2 — CID 170468145

IUPAC4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(C#CCCCl)ccc1F
InChIInChI=1S/C10H7ClFNO2/c11-6-2-1-3-8-4-5-9(12)10(7-8)13(14)15/h4-5,7H,2,6H2
InChIKeyHVEZJLYNILSDJY-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.71
Rot. Bonds2

About 4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene

4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene (PubChem CID 170468145) has the molecular formula C10H7ClFNO2 and a molecular weight of 227.62 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
PubChem CID170468145
Molecular FormulaC10H7ClFNO2
Molecular Weight227.62 g/mol
Exact Mass227.01
IUPAC Name4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(C#CCCCl)ccc1F
InChIInChI=1S/C10H7ClFNO2/c11-6-2-1-3-8-4-5-9(12)10(7-8)13(14)15/h4-5,7H,2,6H2
InChIKeyHVEZJLYNILSDJY-UHFFFAOYSA-N
XLogP2.71
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
CID 170468379
5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
CID 170468380
4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
CID 170468327
3-(3-fluoro-4-nitrophenyl)prop-2-yn-1-ol
CID 169485314
4-(4-chlorobut-1-ynyl)-2-fluorobenzaldehyde
CID 170467664
3-(4-chlorobut-1-ynyl)-4-nitroaniline
CID 170468082
5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
CID 170468632
[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170467770
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170461174
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
2-(4-fluoro-3-nitrophenyl)ethanol
CID 11252405
2-(4-fluoro-3-nitrophenyl)ethanamine;hydrochloride
CID 178200982

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene?
The IUPAC name of 4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene (CID 170468145) is 4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene is O=[N+]([O-])c1cc(C#CCCCl)ccc1F.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene?
The InChIKey is HVEZJLYNILSDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2/c11-6-2-1-3-8-4-5-9(12)10(7-8)13(14)15/h4-5,7H,2,6H2.
What are the key properties of 4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene?
4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene has a molecular weight of 227.62 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene is sourced from PubChem (CID 170468145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).