1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine

C13H14F3N3S — CID 106036005

IUPAC1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCc1nc(CCNc2ccc(N)cc2C(F)(F)F)cs1
InChIInChI=1S/C13H14F3N3S/c1-8-19-10(7-20-8)4-5-18-12-3-2-9(17)6-11(12)13(14,15)16/h2-3,6-7,18H,4-5,17H2,1H3
InChIKeyOQSCDFRCFDEIOI-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.71
Rot. Bonds4

About 1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine

1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 106036005) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID106036005
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCc1nc(CCNc2ccc(N)cc2C(F)(F)F)cs1
InChIInChI=1S/C13H14F3N3S/c1-8-19-10(7-20-8)4-5-18-12-3-2-9(17)6-11(12)13(14,15)16/h2-3,6-7,18H,4-5,17H2,1H3
InChIKeyOQSCDFRCFDEIOI-UHFFFAOYSA-N
XLogP3.71
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzenesulfonamide
CID 106036210
5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 114139204
4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106039434
4-amino-N-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzamide
CID 106036023
N-[4-amino-2-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65199742
2-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 106035818
3-amino-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzamide
CID 106035993
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106042806
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 103777178
1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 54935380
5-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide
CID 106036205
5-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]quinoline-5,8-diamine
CID 106035847

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine (CID 106036005) is 1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine is Cc1nc(CCNc2ccc(N)cc2C(F)(F)F)cs1.
What is the InChIKey of 1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is OQSCDFRCFDEIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-8-19-10(7-20-8)4-5-18-12-3-2-9(17)6-11(12)13(14,15)16/h2-3,6-7,18H,4-5,17H2,1H3.
What are the key properties of 1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 301.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 106036005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).