4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine

C12H9F5N2S — CID 115564802

IUPAC4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine
SMILESCCc1nc(N)sc1Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5N2S/c1-2-5-6(20-12(18)19-5)3-4-7(13)9(15)11(17)10(16)8(4)14/h2-3H2,1H3,(H2,18,19)
InChIKeyBCUFUGPLOWZCQH-UHFFFAOYSA-N
MW308.28 g/mol
LogP3.57
Rot. Bonds3

About 4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine

4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 115564802) has the molecular formula C12H9F5N2S and a molecular weight of 308.28 g/mol. Its IUPAC name is 4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine
PubChem CID115564802
Molecular FormulaC12H9F5N2S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine
SMILESCCc1nc(N)sc1Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5N2S/c1-2-5-6(20-12(18)19-5)3-4-7(13)9(15)11(17)10(16)8(4)14/h2-3H2,1H3,(H2,18,19)
InChIKeyBCUFUGPLOWZCQH-UHFFFAOYSA-N
XLogP3.57
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine (CID 115564802) is 4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine is CCc1nc(N)sc1Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is BCUFUGPLOWZCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N2S/c1-2-5-6(20-12(18)19-5)3-4-7(13)9(15)11(17)10(16)8(4)14/h2-3H2,1H3,(H2,18,19).
What are the key properties of 4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine?
4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 308.28 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 115564802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).