1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine

C13H13Cl2FN2S — CID 61338792

IUPAC1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1nc(-c2cc(F)c(Cl)cc2Cl)cs1
InChIInChI=1S/C13H13Cl2FN2S/c1-6(2)12(17)13-18-11(5-19-13)7-3-10(16)9(15)4-8(7)14/h3-6,12H,17H2,1-2H3
InChIKeyHHUWYVDHENXHJK-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.91
Rot. Bonds3

About 1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine

1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine (PubChem CID 61338792) has the molecular formula C13H13Cl2FN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine
PubChem CID61338792
Molecular FormulaC13H13Cl2FN2S
Molecular Weight319.23 g/mol
Exact Mass318.02
IUPAC Name1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1nc(-c2cc(F)c(Cl)cc2Cl)cs1
InChIInChI=1S/C13H13Cl2FN2S/c1-6(2)12(17)13-18-11(5-19-13)7-3-10(16)9(15)4-8(7)14/h3-6,12H,17H2,1-2H3
InChIKeyHHUWYVDHENXHJK-UHFFFAOYSA-N
XLogP4.91
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine (CID 61338792) is 1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine is CC(C)C(N)c1nc(-c2cc(F)c(Cl)cc2Cl)cs1.
What is the InChIKey of 1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine?
The InChIKey is HHUWYVDHENXHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2S/c1-6(2)12(17)13-18-11(5-19-13)7-3-10(16)9(15)4-8(7)14/h3-6,12H,17H2,1-2H3.
What are the key properties of 1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine?
1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine has a molecular weight of 319.23 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 61338792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).