3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

C19H15ClFNO2 — CID 20921740

IUPAC3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(Nc3ccc(F)c(Cl)c3)c(=O)c2=O)cc1C
InChIInChI=1S/C19H15ClFNO2/c1-9-6-11(3)13(7-10(9)2)16-17(19(24)18(16)23)22-12-4-5-15(21)14(20)8-12/h4-8,22H,1-3H3
InChIKeyPQSUHSDXVNBXNH-UHFFFAOYSA-N
MW343.79 g/mol
LogP4.41
Rot. Bonds3

About 3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 20921740) has the molecular formula C19H15ClFNO2 and a molecular weight of 343.79 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID20921740
Molecular FormulaC19H15ClFNO2
Molecular Weight343.79 g/mol
Exact Mass343.08
IUPAC Name3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(Nc3ccc(F)c(Cl)c3)c(=O)c2=O)cc1C
InChIInChI=1S/C19H15ClFNO2/c1-9-6-11(3)13(7-10(9)2)16-17(19(24)18(16)23)22-12-4-5-15(21)14(20)8-12/h4-8,22H,1-3H3
InChIKeyPQSUHSDXVNBXNH-UHFFFAOYSA-N
XLogP4.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2,6-dimethylaniline
CID 82536210
2,6-dichloro-N-(3-chloro-4-fluorophenyl)-4-nitroaniline
CID 106891417
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
N-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-amine
CID 63208281
3-chloro-4-fluoro-N-methylaniline;ethane
CID 142993697
4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one
CID 848622
3-amino-2-(3-chloro-4-fluoroanilino)benzamide
CID 112577949
3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid
CID 112577948
N-(3-chloro-4-fluorophenyl)-2-(3,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109314987
6-amino-5-(3-chloro-4-fluoroanilino)-1-ethylpyrimidine-2,4-dione
CID 60662415
1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982828
N-(3-chloro-4-fluorophenyl)-2,3,4-trifluoroaniline
CID 82536183

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (CID 20921740) is 3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is Cc1cc(C)c(-c2c(Nc3ccc(F)c(Cl)c3)c(=O)c2=O)cc1C.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is PQSUHSDXVNBXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO2/c1-9-6-11(3)13(7-10(9)2)16-17(19(24)18(16)23)22-12-4-5-15(21)14(20)8-12/h4-8,22H,1-3H3.
What are the key properties of 3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 343.79 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20921740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).