3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride

C22H16Cl2FNO2 — CID 87352464

IUPAC3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)cc1C(=O)c1ccc(Nc2cccc(F)c2C)cc1Cl
InChIInChI=1S/C22H16Cl2FNO2/c1-12-6-7-14(22(24)28)10-17(12)21(27)16-9-8-15(11-18(16)23)26-20-5-3-4-19(25)13(20)2/h3-11,26H,1-2H3
InChIKeyFOMYSLCAPXUDSF-UHFFFAOYSA-N
MW416.28 g/mol
LogP6.45
Rot. Bonds5

About 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride

3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride (PubChem CID 87352464) has the molecular formula C22H16Cl2FNO2 and a molecular weight of 416.28 g/mol. Its IUPAC name is 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride.

Molecular Properties

Compound Name3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride
PubChem CID87352464
Molecular FormulaC22H16Cl2FNO2
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)cc1C(=O)c1ccc(Nc2cccc(F)c2C)cc1Cl
InChIInChI=1S/C22H16Cl2FNO2/c1-12-6-7-14(22(24)28)10-17(12)21(27)16-9-8-15(11-18(16)23)26-20-5-3-4-19(25)13(20)2/h3-11,26H,1-2H3
InChIKeyFOMYSLCAPXUDSF-UHFFFAOYSA-N
XLogP6.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid
CID 58677585
3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride
CID 87352750
3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 58677587
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methyl-N-phenylbenzamide
CID 141106486
N-benzyl-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzamide
CID 11409234
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
CID 58677675
[2-chloro-4-[2-(difluoromethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174560
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
CID 143241599
4-(2,3-dimethylanilino)benzoyl chloride
CID 71393538
[4-(3-bromo-2-methylanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanone
CID 69341741
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(2-hydroxyethyl)benzamide
CID 58677556
ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate
CID 10178711

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride?
The IUPAC name of 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride (CID 87352464) is 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride.
What is the SMILES notation for 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride?
The canonical SMILES for 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride is Cc1ccc(C(=O)Cl)cc1C(=O)c1ccc(Nc2cccc(F)c2C)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride?
The InChIKey is FOMYSLCAPXUDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FNO2/c1-12-6-7-14(22(24)28)10-17(12)21(27)16-9-8-15(11-18(16)23)26-20-5-3-4-19(25)13(20)2/h3-11,26H,1-2H3.
What are the key properties of 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride?
3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride has a molecular weight of 416.28 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride is sourced from PubChem (CID 87352464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).