2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride

C9H3ClF5NO3 — CID 54529475

IUPAC2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H3ClF5NO3/c10-7(17)5-2-1-4(3-6(5)16(18)19)8(11,12)9(13,14)15/h1-3H
InChIKeyYVMHLAXLKISVKN-UHFFFAOYSA-N
MW303.57 g/mol
LogP3.63
Rot. Bonds3

About 2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride

2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride (PubChem CID 54529475) has the molecular formula C9H3ClF5NO3 and a molecular weight of 303.57 g/mol. Its IUPAC name is 2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride.

Molecular Properties

Compound Name2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride
PubChem CID54529475
Molecular FormulaC9H3ClF5NO3
Molecular Weight303.57 g/mol
Exact Mass302.97
IUPAC Name2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H3ClF5NO3/c10-7(17)5-2-1-4(3-6(5)16(18)19)8(11,12)9(13,14)15/h1-3H
InChIKeyYVMHLAXLKISVKN-UHFFFAOYSA-N
XLogP3.63
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride 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

CID 175469139
CID 175469139
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate
CID 54059017
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
CID 19828951
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene
CID 131953291
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002540
5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride
CID 171018277
5-chloro-2-fluoro-3-nitrobenzoyl chloride
CID 165349862
2,3-dinitrobenzene-1,4-dicarbonyl chloride
CID 71323152

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride?
The IUPAC name of 2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride (CID 54529475) is 2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride.
What is the SMILES notation for 2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride?
The canonical SMILES for 2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride is O=C(Cl)c1ccc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride?
The InChIKey is YVMHLAXLKISVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF5NO3/c10-7(17)5-2-1-4(3-6(5)16(18)19)8(11,12)9(13,14)15/h1-3H.
What are the key properties of 2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride?
2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride has a molecular weight of 303.57 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride is sourced from PubChem (CID 54529475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).