2-(3-chloropropyl)-1-fluoro-3-nitrobenzene

C9H9ClFNO2 — CID 118802068

IUPAC2-(3-chloropropyl)-1-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(F)c1CCCCl
InChIInChI=1S/C9H9ClFNO2/c10-6-2-3-7-8(11)4-1-5-9(7)12(13)14/h1,4-5H,2-3,6H2
InChIKeyGJFFEHAPIFHPGV-UHFFFAOYSA-N
MW217.63 g/mol
LogP2.91
Rot. Bonds4

About 2-(3-chloropropyl)-1-fluoro-3-nitrobenzene

2-(3-chloropropyl)-1-fluoro-3-nitrobenzene (PubChem CID 118802068) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is 2-(3-chloropropyl)-1-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name2-(3-chloropropyl)-1-fluoro-3-nitrobenzene
PubChem CID118802068
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Name2-(3-chloropropyl)-1-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(F)c1CCCCl
InChIInChI=1S/C9H9ClFNO2/c10-6-2-3-7-8(11)4-1-5-9(7)12(13)14/h1,4-5H,2-3,6H2
InChIKeyGJFFEHAPIFHPGV-UHFFFAOYSA-N
XLogP2.91
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 52.91
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'}

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Related Compounds

1-(3-chloropropyl)-2-ethyl-3-nitrobenzene
CID 118818877
trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
CID 171373996
2-(3-chloropropyl)-1-fluoro-3-methylbenzene
CID 118802920
1-(3-chloropropyl)-2-iodo-3-nitrobenzene
CID 170836492
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
CID 118818885
(2-fluoro-6-nitrophenyl)methyl 2,6-difluorobenzenesulfonate
CID 59550483
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
CID 75473285
1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 56805798
2-fluoro-6-nitroaniline;hydrochloride
CID 169225840

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-1-fluoro-3-nitrobenzene?
The IUPAC name of 2-(3-chloropropyl)-1-fluoro-3-nitrobenzene (CID 118802068) is 2-(3-chloropropyl)-1-fluoro-3-nitrobenzene.
What is the SMILES notation for 2-(3-chloropropyl)-1-fluoro-3-nitrobenzene?
The canonical SMILES for 2-(3-chloropropyl)-1-fluoro-3-nitrobenzene is O=[N+]([O-])c1cccc(F)c1CCCCl.
What is the InChIKey of 2-(3-chloropropyl)-1-fluoro-3-nitrobenzene?
The InChIKey is GJFFEHAPIFHPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c10-6-2-3-7-8(11)4-1-5-9(7)12(13)14/h1,4-5H,2-3,6H2.
What are the key properties of 2-(3-chloropropyl)-1-fluoro-3-nitrobenzene?
2-(3-chloropropyl)-1-fluoro-3-nitrobenzene has a molecular weight of 217.63 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-1-fluoro-3-nitrobenzene is sourced from PubChem (CID 118802068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).