2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride

C22H12Cl4F5NO5 — CID 162542415

IUPAC2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1c(F)cccc1F.O=C(Cl)c1ccc(C(F)(F)F)cc1.O=C(Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H4ClF3O.C7H3ClF2O.C7H4ClNO3.ClH/c9-7(13)5-1-3-6(4-2-5)8(10,11)12;8-7(11)6-4(9)2-1-3-5(6)10;8-7(10)5-2-1-3-6(4-5)9(11)12;/h1-4H;1-3H;1-4H;1H
InChIKeyXNVLTVBRHDNGOD-UHFFFAOYSA-N
MW607.14 g/mol
LogP7.82
Rot. Bonds4

About 2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride

2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride (PubChem CID 162542415) has the molecular formula C22H12Cl4F5NO5 and a molecular weight of 607.14 g/mol. Its IUPAC name is 2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride.

Molecular Properties

Compound Name2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride
PubChem CID162542415
Molecular FormulaC22H12Cl4F5NO5
Molecular Weight607.14 g/mol
Exact Mass604.94
IUPAC Name2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1c(F)cccc1F.O=C(Cl)c1ccc(C(F)(F)F)cc1.O=C(Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H4ClF3O.C7H3ClF2O.C7H4ClNO3.ClH/c9-7(13)5-1-3-6(4-2-5)8(10,11)12;8-7(11)6-4(9)2-1-3-5(6)10;8-7(10)5-2-1-3-6(4-5)9(11)12;/h1-4H;1-3H;1-4H;1H
InChIKeyXNVLTVBRHDNGOD-UHFFFAOYSA-N
XLogP7.82
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.14
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
N-(2-fluoro-5-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 18190863
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
N-[(3-nitrophenyl)methylidene]-4-(trifluoromethyl)benzenecarbohydrazonoyl chloride
CID 173008077
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
(NZ,1Z)-N-[chloro-[4-(trifluoromethyl)phenyl]methylidene]-3-nitrobenzenecarbohydrazonoyl chloride;methane;3-nitro-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide;pentachloro-λ5-phosphane
CID 172918738
3-[[4-(trifluoromethyl)benzoyl]amino]benzoyl chloride
CID 23150017
3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423219
3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide
CID 9333456
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487

Frequently Asked Questions

What is the IUPAC name of 2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride?
The IUPAC name of 2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride (CID 162542415) is 2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride.
What is the SMILES notation for 2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride?
The canonical SMILES for 2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride is Cl.O=C(Cl)c1c(F)cccc1F.O=C(Cl)c1ccc(C(F)(F)F)cc1.O=C(Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride?
The InChIKey is XNVLTVBRHDNGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O.C7H3ClF2O.C7H4ClNO3.ClH/c9-7(13)5-1-3-6(4-2-5)8(10,11)12;8-7(11)6-4(9)2-1-3-5(6)10;8-7(10)5-2-1-3-6(4-5)9(11)12;/h1-4H;1-3H;1-4H;1H.
What are the key properties of 2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride?
2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride has a molecular weight of 607.14 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluorobenzoyl chloride;3-nitrobenzoyl chloride;4-(trifluoromethyl)benzoyl chloride;hydrochloride is sourced from PubChem (CID 162542415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).