N-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C15H21F3N2S — CID 106783650

IUPACN-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)C1CC2CCC1C2
InChIInChI=1S/C15H21F3N2S/c1-2-5-19-13(11-7-9-3-4-10(11)6-9)12-8-20-14(21-12)15(16,17)18/h8-11,13,19H,2-7H2,1H3
InChIKeyYMXGABKALLCDEC-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.64
Rot. Bonds5

About N-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 106783650) has the molecular formula C15H21F3N2S and a molecular weight of 318.41 g/mol. Its IUPAC name is N-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID106783650
Molecular FormulaC15H21F3N2S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC NameN-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)C1CC2CCC1C2
InChIInChI=1S/C15H21F3N2S/c1-2-5-19-13(11-7-9-3-4-10(11)6-9)12-8-20-14(21-12)15(16,17)18/h8-11,13,19H,2-7H2,1H3
InChIKeyYMXGABKALLCDEC-UHFFFAOYSA-N
XLogP4.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 106783650) is N-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNC(c1cnc(C(F)(F)F)s1)C1CC2CCC1C2.
What is the InChIKey of N-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is YMXGABKALLCDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2S/c1-2-5-19-13(11-7-9-3-4-10(11)6-9)12-8-20-14(21-12)15(16,17)18/h8-11,13,19H,2-7H2,1H3.
What are the key properties of N-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 318.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bicyclo[2.2.1]heptanyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 106783650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).