5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride

C14H6Cl2F3NO4 — CID 88738654

IUPAC5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride
SMILESCc1c(F)c(F)c(Oc2ccc([N+](=O)[O-])c(C(=O)Cl)c2)c(Cl)c1F
InChIInChI=1S/C14H6Cl2F3NO4/c1-5-10(17)9(15)13(12(19)11(5)18)24-6-2-3-8(20(22)23)7(4-6)14(16)21/h2-4H,1H3
InChIKeySKLCZGAZDKNCHH-UHFFFAOYSA-N
MW380.11 g/mol
LogP5.15
Rot. Bonds4

About 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride

5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride (PubChem CID 88738654) has the molecular formula C14H6Cl2F3NO4 and a molecular weight of 380.11 g/mol. Its IUPAC name is 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride.

Molecular Properties

Compound Name5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride
PubChem CID88738654
Molecular FormulaC14H6Cl2F3NO4
Molecular Weight380.11 g/mol
Exact Mass378.96
IUPAC Name5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride
SMILESCc1c(F)c(F)c(Oc2ccc([N+](=O)[O-])c(C(=O)Cl)c2)c(Cl)c1F
InChIInChI=1S/C14H6Cl2F3NO4/c1-5-10(17)9(15)13(12(19)11(5)18)24-6-2-3-8(20(22)23)7(4-6)14(16)21/h2-4H,1H3
InChIKeySKLCZGAZDKNCHH-UHFFFAOYSA-N
XLogP5.15
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 ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid
CID 90849693
5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid
CID 88743011
methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate
CID 88743486
4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol
CID 88799728
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911
ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate
CID 21287085
O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
CID 139603749
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone
CID 104613840
2,5-dinitrobenzoyl chloride
CID 13033217

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride?
The IUPAC name of 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride (CID 88738654) is 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride.
What is the SMILES notation for 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride?
The canonical SMILES for 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride is Cc1c(F)c(F)c(Oc2ccc([N+](=O)[O-])c(C(=O)Cl)c2)c(Cl)c1F.
What is the InChIKey of 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride?
The InChIKey is SKLCZGAZDKNCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F3NO4/c1-5-10(17)9(15)13(12(19)11(5)18)24-6-2-3-8(20(22)23)7(4-6)14(16)21/h2-4H,1H3.
What are the key properties of 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride?
5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride has a molecular weight of 380.11 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride is sourced from PubChem (CID 88738654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).