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

C37H28Cl4F6N4O2S2 — CID 158216504

IUPAC2-(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
SMILESCCl.Cc1nc(C(F)F)c(C(=O)Cl)s1.Cc1nc(C(F)F)c(C(=O)Nc2ccccc2-c2ccc(F)c(Cl)c2)s1.Nc1ccccc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12ClF3N2OS.C12H9ClFN.C6H4ClF2NOS.CH3Cl/c1-9-23-15(17(21)22)16(26-9)18(25)24-14-5-3-2-4-11(14)10-6-7-13(20)12(19)8-10;13-10-7-8(5-6-11(10)14)9-3-1-2-4-12(9)15;1-2-10-3(6(8)9)4(12-2)5(7)11;1-2/h2-8,17H,1H3,(H,24,25);1-7H,15H2;6H,1H3;1H3
InChIKeyGCSHKNJGKAVITB-UHFFFAOYSA-N
MW880.59 g/mol
LogP13.45
Rot. Bonds7

About 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

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 (PubChem CID 158216504) has the molecular formula C37H28Cl4F6N4O2S2 and a molecular weight of 880.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158216504
Molecular FormulaC37H28Cl4F6N4O2S2
Molecular Weight880.59 g/mol
Exact Mass878.03
IUPAC Name2-(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
SMILESCCl.Cc1nc(C(F)F)c(C(=O)Cl)s1.Cc1nc(C(F)F)c(C(=O)Nc2ccccc2-c2ccc(F)c(Cl)c2)s1.Nc1ccccc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12ClF3N2OS.C12H9ClFN.C6H4ClF2NOS.CH3Cl/c1-9-23-15(17(21)22)16(26-9)18(25)24-14-5-3-2-4-11(14)10-6-7-13(20)12(19)8-10;13-10-7-8(5-6-11(10)14)9-3-1-2-4-12(9)15;1-2-10-3(6(8)9)4(12-2)5(7)11;1-2/h2-8,17H,1H3,(H,24,25);1-7H,15H2;6H,1H3;1H3
InChIKeyGCSHKNJGKAVITB-UHFFFAOYSA-N
XLogP13.45
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.59
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chloro-2-methylphenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 59734714
2-(3-chloro-4-fluorophenyl)aniline;3-methylthiophene-2-carbonyl chloride
CID 142822018
4-(difluoromethyl)-N-[2-(4-ethanimidoylphenyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide;prop-2-en-1-ol
CID 142907754
1-chloro-2-fluoro-4-phenylbenzene;4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 159022323
N-[2-[4-[(Z)-cyclopropylmethoxyiminomethyl]phenyl]phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 59339498
N-[2-(4-fluorophenyl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 21043952
2-(3,4-dichlorophenyl)aniline;N-[2-(3,4-dichlorophenyl)phenyl]-2-iodothiophene-3-carboxamide;2-iodothiophene-3-carbonyl chloride
CID 159523658
N-(2-bromo-6-phenylphenyl)-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 142763515
2,4-dimethyl-N-[2-(2,4,5-trifluorophenyl)phenyl]-1,3-thiazole-5-carboxamide
CID 66864550
N-acetyl-N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide;acetyl chloride;2-(2-bicyclo[2.2.1]heptanyl)aniline;N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide;4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbonyl chloride;methane
CID 160693844
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45029639
N-[2-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 58801964

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCl.Cc1nc(C(F)F)c(C(=O)Cl)s1.Cc1nc(C(F)F)c(C(=O)Nc2ccccc2-c2ccc(F)c(Cl)c2)s1.Nc1ccccc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is GCSHKNJGKAVITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2OS.C12H9ClFN.C6H4ClF2NOS.CH3Cl/c1-9-23-15(17(21)22)16(26-9)18(25)24-14-5-3-2-4-11(14)10-6-7-13(20)12(19)8-10;13-10-7-8(5-6-11(10)14)9-3-1-2-4-12(9)15;1-2-10-3(6(8)9)4(12-2)5(7)11;1-2/h2-8,17H,1H3,(H,24,25);1-7H,15H2;6H,1H3;1H3.
What are the key properties of 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?
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 has a molecular weight of 880.59 g/mol, XLogP of 13.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158216504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).