N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine

C11H16ClF3N2S — CID 55009371

IUPACN-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCC(C)N(CCc1nc(CCl)cs1)CC(F)(F)F
InChIInChI=1S/C11H16ClF3N2S/c1-8(2)17(7-11(13,14)15)4-3-10-16-9(5-12)6-18-10/h6,8H,3-5,7H2,1-2H3
InChIKeyVGBZHWCABLAYFK-UHFFFAOYSA-N
MW300.78 g/mol
LogP3.70
Rot. Bonds6

About N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine

N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine (PubChem CID 55009371) has the molecular formula C11H16ClF3N2S and a molecular weight of 300.78 g/mol. Its IUPAC name is N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine.

Molecular Properties

Compound NameN-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
PubChem CID55009371
Molecular FormulaC11H16ClF3N2S
Molecular Weight300.78 g/mol
Exact Mass300.07
IUPAC NameN-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCC(C)N(CCc1nc(CCl)cs1)CC(F)(F)F
InChIInChI=1S/C11H16ClF3N2S/c1-8(2)17(7-11(13,14)15)4-3-10-16-9(5-12)6-18-10/h6,8H,3-5,7H2,1-2H3
InChIKeyVGBZHWCABLAYFK-UHFFFAOYSA-N
XLogP3.70
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.78
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine?
The IUPAC name of N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine (CID 55009371) is N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine.
What is the SMILES notation for N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine?
The canonical SMILES for N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine is CC(C)N(CCc1nc(CCl)cs1)CC(F)(F)F.
What is the InChIKey of N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine?
The InChIKey is VGBZHWCABLAYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N2S/c1-8(2)17(7-11(13,14)15)4-3-10-16-9(5-12)6-18-10/h6,8H,3-5,7H2,1-2H3.
What are the key properties of N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine?
N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine has a molecular weight of 300.78 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-2-amine is sourced from PubChem (CID 55009371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).