1-chloro-3-fluoro-2-(2-nitroethyl)benzene

C8H7ClFNO2 — CID 82126197

IUPAC1-chloro-3-fluoro-2-(2-nitroethyl)benzene
SMILESO=[N+]([O-])CCc1c(F)cccc1Cl
InChIInChI=1S/C8H7ClFNO2/c9-7-2-1-3-8(10)6(7)4-5-11(12)13/h1-3H,4-5H2
InChIKeyYCTYUKSTYHBQON-UHFFFAOYSA-N
MW203.60 g/mol
LogP2.30
Rot. Bonds3

About 1-chloro-3-fluoro-2-(2-nitroethyl)benzene

1-chloro-3-fluoro-2-(2-nitroethyl)benzene (PubChem CID 82126197) has the molecular formula C8H7ClFNO2 and a molecular weight of 203.60 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-(2-nitroethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-(2-nitroethyl)benzene
PubChem CID82126197
Molecular FormulaC8H7ClFNO2
Molecular Weight203.60 g/mol
Exact Mass203.01
IUPAC Name1-chloro-3-fluoro-2-(2-nitroethyl)benzene
SMILESO=[N+]([O-])CCc1c(F)cccc1Cl
InChIInChI=1S/C8H7ClFNO2/c9-7-2-1-3-8(10)6(7)4-5-11(12)13/h1-3H,4-5H2
InChIKeyYCTYUKSTYHBQON-UHFFFAOYSA-N
XLogP2.30
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.60
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-(2-nitroethyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-(2-nitroethyl)benzene (CID 82126197) is 1-chloro-3-fluoro-2-(2-nitroethyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-(2-nitroethyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-(2-nitroethyl)benzene is O=[N+]([O-])CCc1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-3-fluoro-2-(2-nitroethyl)benzene?
The InChIKey is YCTYUKSTYHBQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO2/c9-7-2-1-3-8(10)6(7)4-5-11(12)13/h1-3H,4-5H2.
What are the key properties of 1-chloro-3-fluoro-2-(2-nitroethyl)benzene?
1-chloro-3-fluoro-2-(2-nitroethyl)benzene has a molecular weight of 203.60 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-(2-nitroethyl)benzene is sourced from PubChem (CID 82126197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).