2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride

C18H14Cl2FNOS — CID 142822018

IUPAC2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride
SMILESCc1ccsc1C(=O)Cl.Nc1ccccc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9ClFN.C6H5ClOS/c13-10-7-8(5-6-11(10)14)9-3-1-2-4-12(9)15;1-4-2-3-9-5(4)6(7)8/h1-7H,15H2;2-3H,1H3
InChIKeyNJHUEAXPAYBDDI-UHFFFAOYSA-N
MW382.29 g/mol
LogP6.16
Rot. Bonds2

About 2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride

2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride (PubChem CID 142822018) has the molecular formula C18H14Cl2FNOS and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride
PubChem CID142822018
Molecular FormulaC18H14Cl2FNOS
Molecular Weight382.29 g/mol
Exact Mass381.02
IUPAC Name2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride
SMILESCc1ccsc1C(=O)Cl.Nc1ccccc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9ClFN.C6H5ClOS/c13-10-7-8(5-6-11(10)14)9-3-1-2-4-12(9)15;1-4-2-3-9-5(4)6(7)8/h1-7H,15H2;2-3H,1H3
InChIKeyNJHUEAXPAYBDDI-UHFFFAOYSA-N
XLogP6.16
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloro-4-fluorophenyl)aniline;N-[2-(3-chloro-4-fluorophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide;chloromethane;4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbonyl chloride
CID 158216504
4-chloro-2-(3-chloro-4-fluorophenyl)aniline
CID 115504348
methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate
CID 164541567
2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride
CID 159523658
N-[2-(2,4-dichlorophenyl)phenyl]-3-methylthiophene-2-carboxamide
CID 58668681
2-(3-chloro-4,5-difluorophenyl)aniline
CID 67076113
5-(3-chloro-4-fluorophenyl)-2,4-dimethylbenzoic acid
CID 107515684
5-(2-aminophenyl)-2-methylaniline
CID 68793709
3-amino-5-(3-chloro-4-fluorophenyl)thiophene-2-carboxylic acid
CID 83034927
2-fluoro-5-(2-methylphenyl)aniline
CID 82076476
4-benzyl-2-(3-chloro-4-fluorophenyl)aniline
CID 19381138
2-(3,4-dimethylphenyl)aniline;hydrochloride
CID 2758548

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride (CID 142822018) is 2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride is Cc1ccsc1C(=O)Cl.Nc1ccccc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride?
The InChIKey is NJHUEAXPAYBDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN.C6H5ClOS/c13-10-7-8(5-6-11(10)14)9-3-1-2-4-12(9)15;1-4-2-3-9-5(4)6(7)8/h1-7H,15H2;2-3H,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride?
2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride has a molecular weight of 382.29 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride is sourced from PubChem (CID 142822018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).