2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline

C16H12ClFN2S — CID 63034051

IUPAC2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESNc1ccccc1-c1csc(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C16H12ClFN2S/c17-13-8-11(18)6-5-10(13)7-16-20-15(9-21-16)12-3-1-2-4-14(12)19/h1-6,8-9H,7,19H2
InChIKeyZVUVCDMLMIAXGU-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.78
Rot. Bonds3

About 2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline

2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline (PubChem CID 63034051) has the molecular formula C16H12ClFN2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline
PubChem CID63034051
Molecular FormulaC16H12ClFN2S
Molecular Weight318.80 g/mol
Exact Mass318.04
IUPAC Name2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESNc1ccccc1-c1csc(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C16H12ClFN2S/c17-13-8-11(18)6-5-10(13)7-16-20-15(9-21-16)12-3-1-2-4-14(12)19/h1-6,8-9H,7,19H2
InChIKeyZVUVCDMLMIAXGU-UHFFFAOYSA-N
XLogP4.78
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 61270125
2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62595012
[4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
CID 66380141
4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole
CID 46083198
2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331131
2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 39164058
2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole
CID 46083299
4-(2-aminophenyl)-1,3-thiazol-2-amine
CID 28865398
4-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 63034928
[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methanol
CID 46785514
2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66066798
3-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 62666679

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline (CID 63034051) is 2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline is Nc1ccccc1-c1csc(Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of 2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is ZVUVCDMLMIAXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2S/c17-13-8-11(18)6-5-10(13)7-16-20-15(9-21-16)12-3-1-2-4-14(12)19/h1-6,8-9H,7,19H2.
What are the key properties of 2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline?
2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 318.80 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 63034051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).