2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline

C14H10F2N2S — CID 134517914

IUPAC2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline
SMILESCc1cc(-c2nc3cc(F)ccc3s2)cc(F)c1N
InChIInChI=1S/C14H10F2N2S/c1-7-4-8(5-10(16)13(7)17)14-18-11-6-9(15)2-3-12(11)19-14/h2-6H,17H2,1H3
InChIKeyICIAAKKSNZNTKQ-UHFFFAOYSA-N
MW276.31 g/mol
LogP4.13
Rot. Bonds1

About 2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline

2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline (PubChem CID 134517914) has the molecular formula C14H10F2N2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline.

Molecular Properties

Compound Name2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline
PubChem CID134517914
Molecular FormulaC14H10F2N2S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline
SMILESCc1cc(-c2nc3cc(F)ccc3s2)cc(F)c1N
InChIInChI=1S/C14H10F2N2S/c1-7-4-8(5-10(16)13(7)17)14-18-11-6-9(15)2-3-12(11)19-14/h2-6H,17H2,1H3
InChIKeyICIAAKKSNZNTKQ-UHFFFAOYSA-N
XLogP4.13
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.13
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

2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 82830356
5-fluoro-2-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazole
CID 11514632
3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 107795244
2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050
4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenol
CID 136750939
2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid
CID 103429906
2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole
CID 14545510
2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline
CID 43305621
2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline
CID 82830212
4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile
CID 23302890
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 61235672

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline?
The IUPAC name of 2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline (CID 134517914) is 2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline.
What is the SMILES notation for 2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline?
The canonical SMILES for 2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline is Cc1cc(-c2nc3cc(F)ccc3s2)cc(F)c1N.
What is the InChIKey of 2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline?
The InChIKey is ICIAAKKSNZNTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2S/c1-7-4-8(5-10(16)13(7)17)14-18-11-6-9(15)2-3-12(11)19-14/h2-6H,17H2,1H3.
What are the key properties of 2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline?
2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline has a molecular weight of 276.31 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline is sourced from PubChem (CID 134517914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).