N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine

C11H17F3N2S — CID 115410588

IUPACN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESCc1nc(C(C)NCCCC(F)(F)F)c(C)s1
InChIInChI=1S/C11H17F3N2S/c1-7(10-8(2)17-9(3)16-10)15-6-4-5-11(12,13)14/h7,15H,4-6H2,1-3H3
InChIKeyVKGWOGOECBEOJG-UHFFFAOYSA-N
MW266.33 g/mol
LogP3.75
Rot. Bonds5

About N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine

N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 115410588) has the molecular formula C11H17F3N2S and a molecular weight of 266.33 g/mol. Its IUPAC name is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine
PubChem CID115410588
Molecular FormulaC11H17F3N2S
Molecular Weight266.33 g/mol
Exact Mass266.11
IUPAC NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESCc1nc(C(C)NCCCC(F)(F)F)c(C)s1
InChIInChI=1S/C11H17F3N2S/c1-7(10-8(2)17-9(3)16-10)15-6-4-5-11(12,13)14/h7,15H,4-6H2,1-3H3
InChIKeyVKGWOGOECBEOJG-UHFFFAOYSA-N
XLogP3.75
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine (CID 115410588) is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine is Cc1nc(C(C)NCCCC(F)(F)F)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is VKGWOGOECBEOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2S/c1-7(10-8(2)17-9(3)16-10)15-6-4-5-11(12,13)14/h7,15H,4-6H2,1-3H3.
What are the key properties of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 266.33 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 115410588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).