4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride

C14H6Cl2F3NO4 — CID 19828951

IUPAC4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
SMILESO=C(Cl)c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H6Cl2F3NO4/c15-10-5-7(14(17,18)19)1-4-12(10)24-8-2-3-9(13(16)21)11(6-8)20(22)23/h1-6H
InChIKeyGICXQRNJHVIHHY-UHFFFAOYSA-N
MW380.11 g/mol
LogP5.44
Rot. Bonds4

About 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride (PubChem CID 19828951) has the molecular formula C14H6Cl2F3NO4 and a molecular weight of 380.11 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
PubChem CID19828951
Molecular FormulaC14H6Cl2F3NO4
Molecular Weight380.11 g/mol
Exact Mass378.96
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
SMILESO=C(Cl)c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H6Cl2F3NO4/c15-10-5-7(14(17,18)19)1-4-12(10)24-8-2-3-9(13(16)21)11(6-8)20(22)23/h1-6H
InChIKeyGICXQRNJHVIHHY-UHFFFAOYSA-N
XLogP5.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.11
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
CID 12893309
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
CID 175469139
CID 175469139
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
CID 151683093
CID 151683093
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride (CID 19828951) is 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride is O=C(Cl)c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride?
The InChIKey is GICXQRNJHVIHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F3NO4/c15-10-5-7(14(17,18)19)1-4-12(10)24-8-2-3-9(13(16)21)11(6-8)20(22)23/h1-6H.
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride?
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride has a molecular weight of 380.11 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride is sourced from PubChem (CID 19828951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).