4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride

C17H9ClF3N3O3 — CID 20520126

IUPAC4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])cc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H9ClF3N3O3/c18-16(25)11-5-4-9(24(26)27)8-14(11)23-13-6-7-22-15-10(13)2-1-3-12(15)17(19,20)21/h1-8H,(H,22,23)
InChIKeyDEYUXHQKCUFWOU-UHFFFAOYSA-N
MW395.72 g/mol
LogP5.28
Rot. Bonds4

About 4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride

4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride (PubChem CID 20520126) has the molecular formula C17H9ClF3N3O3 and a molecular weight of 395.72 g/mol. Its IUPAC name is 4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride.

Molecular Properties

Compound Name4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride
PubChem CID20520126
Molecular FormulaC17H9ClF3N3O3
Molecular Weight395.72 g/mol
Exact Mass395.03
IUPAC Name4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])cc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H9ClF3N3O3/c18-16(25)11-5-4-9(24(26)27)8-14(11)23-13-6-7-22-15-10(13)2-1-3-12(15)17(19,20)21/h1-8H,(H,22,23)
InChIKeyDEYUXHQKCUFWOU-UHFFFAOYSA-N
XLogP5.28
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.72
LogP ≤ 55.28
H-Bond Donors ≤ 51
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

2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride
CID 70546379
1-[2-[[8-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone
CID 43833315
8-chloro-N-(2-chloro-4-nitrophenyl)quinolin-4-amine
CID 43832587
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride
CID 70546974
8-chloro-N-(2-methyl-4-nitrophenyl)quinolin-4-amine
CID 43832735
sodium;hydride;2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 173418480
4-(3-nitrophenyl)-8-(trifluoromethyl)quinoline
CID 174518716
N-(2,4-dimethylphenyl)-8-(trifluoromethyl)quinolin-4-amine
CID 43833157
butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 11315223
propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 625476
7-chloro-8-methyl-N-(2-methyl-4-nitrophenyl)quinolin-4-amine
CID 43860082
1-[8-(trifluoromethyl)quinolin-4-yl]indole-3-carbonyl chloride
CID 86594801

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride?
The IUPAC name of 4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride (CID 20520126) is 4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride.
What is the SMILES notation for 4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride?
The canonical SMILES for 4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride is O=C(Cl)c1ccc([N+](=O)[O-])cc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride?
The InChIKey is DEYUXHQKCUFWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N3O3/c18-16(25)11-5-4-9(24(26)27)8-14(11)23-13-6-7-22-15-10(13)2-1-3-12(15)17(19,20)21/h1-8H,(H,22,23).
What are the key properties of 4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride?
4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride has a molecular weight of 395.72 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride is sourced from PubChem (CID 20520126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).