N-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine

C14H15F3N2S — CID 62403042

IUPACN-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCc1nc(-c2cc(F)c(F)c(F)c2)sc1CNC(C)C
InChIInChI=1S/C14H15F3N2S/c1-7(2)18-6-12-8(3)19-14(20-12)9-4-10(15)13(17)11(16)5-9/h4-5,7,18H,6H2,1-3H3
InChIKeyXAOMTMZMLBVXFO-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.03
Rot. Bonds4

About N-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine

N-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine (PubChem CID 62403042) has the molecular formula C14H15F3N2S and a molecular weight of 300.35 g/mol. Its IUPAC name is N-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
PubChem CID62403042
Molecular FormulaC14H15F3N2S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC NameN-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCc1nc(-c2cc(F)c(F)c(F)c2)sc1CNC(C)C
InChIInChI=1S/C14H15F3N2S/c1-7(2)18-6-12-8(3)19-14(20-12)9-4-10(15)13(17)11(16)5-9/h4-5,7,18H,6H2,1-3H3
InChIKeyXAOMTMZMLBVXFO-UHFFFAOYSA-N
XLogP4.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine (CID 62403042) is N-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine is Cc1nc(-c2cc(F)c(F)c(F)c2)sc1CNC(C)C.
What is the InChIKey of N-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine?
The InChIKey is XAOMTMZMLBVXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2S/c1-7(2)18-6-12-8(3)19-14(20-12)9-4-10(15)13(17)11(16)5-9/h4-5,7,18H,6H2,1-3H3.
What are the key properties of N-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine?
N-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine has a molecular weight of 300.35 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 62403042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).