2-nitro-3-(trifluoromethyl)benzoyl chloride

C8H3ClF3NO3 — CID 131870239

IUPAC2-nitro-3-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H3ClF3NO3/c9-7(14)4-2-1-3-5(8(10,11)12)6(4)13(15)16/h1-3H
InChIKeyVEAVWOKGOGQZIG-UHFFFAOYSA-N
MW253.56 g/mol
LogP2.99
Rot. Bonds2

About 2-nitro-3-(trifluoromethyl)benzoyl chloride

2-nitro-3-(trifluoromethyl)benzoyl chloride (PubChem CID 131870239) has the molecular formula C8H3ClF3NO3 and a molecular weight of 253.56 g/mol. Its IUPAC name is 2-nitro-3-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-nitro-3-(trifluoromethyl)benzoyl chloride
PubChem CID131870239
Molecular FormulaC8H3ClF3NO3
Molecular Weight253.56 g/mol
Exact Mass252.98
IUPAC Name2-nitro-3-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H3ClF3NO3/c9-7(14)4-2-1-3-5(8(10,11)12)6(4)13(15)16/h1-3H
InChIKeyVEAVWOKGOGQZIG-UHFFFAOYSA-N
XLogP2.99
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.56
LogP ≤ 52.99
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'}

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Related Compounds

2-nitro-3-sulfanylbenzoyl chloride;zinc
CID 174848151
2,3-dinitrobenzene-1,4-dicarbonyl chloride
CID 71323152
2-fluoro-3-(trifluoromethyl)benzoyl chloride
CID 2737559
2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid
CID 131870521
2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid
CID 45117712
3-ethyl-2-nitrobenzoyl chloride
CID 139644229
6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002482
4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 170996249
2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride
CID 45274332
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234
2-fluoro-3-[2-(trifluoromethyl)phenyl]benzoyl chloride
CID 134620153
fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate
CID 174719560

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-nitro-3-(trifluoromethyl)benzoyl chloride (CID 131870239) is 2-nitro-3-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-nitro-3-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-nitro-3-(trifluoromethyl)benzoyl chloride is O=C(Cl)c1cccc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(trifluoromethyl)benzoyl chloride?
The InChIKey is VEAVWOKGOGQZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO3/c9-7(14)4-2-1-3-5(8(10,11)12)6(4)13(15)16/h1-3H.
What are the key properties of 2-nitro-3-(trifluoromethyl)benzoyl chloride?
2-nitro-3-(trifluoromethyl)benzoyl chloride has a molecular weight of 253.56 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 131870239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).