N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine

C14H14F4N2S — CID 75496392

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
SMILESCc1nc(C)c(CNCc2ccc(F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C14H14F4N2S/c1-8-13(21-9(2)20-8)7-19-6-10-3-4-12(15)11(5-10)14(16,17)18/h3-5,19H,6-7H2,1-2H3
InChIKeyKQJFDPLFWSRQOP-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.21
Rot. Bonds4

About N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine (PubChem CID 75496392) has the molecular formula C14H14F4N2S and a molecular weight of 318.34 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
PubChem CID75496392
Molecular FormulaC14H14F4N2S
Molecular Weight318.34 g/mol
Exact Mass318.08
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
SMILESCc1nc(C)c(CNCc2ccc(F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C14H14F4N2S/c1-8-13(21-9(2)20-8)7-19-6-10-3-4-12(15)11(5-10)14(16,17)18/h3-5,19H,6-7H2,1-2H3
InChIKeyKQJFDPLFWSRQOP-UHFFFAOYSA-N
XLogP4.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine (CID 75496392) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine is Cc1nc(C)c(CNCc2ccc(F)c(C(F)(F)F)c2)s1.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is KQJFDPLFWSRQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N2S/c1-8-13(21-9(2)20-8)7-19-6-10-3-4-12(15)11(5-10)14(16,17)18/h3-5,19H,6-7H2,1-2H3.
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 318.34 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 75496392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).