N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C8H5ClF6N2OS — CID 103310054

IUPACN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESO=C(Nc1nc(CCl)cs1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5ClF6N2OS/c9-1-3-2-19-6(16-3)17-5(18)4(7(10,11)12)8(13,14)15/h2,4H,1H2,(H,16,17,18)
InChIKeyDETWGXBNOHJTSH-UHFFFAOYSA-N
MW326.65 g/mol
LogP3.56
Rot. Bonds3

About N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 103310054) has the molecular formula C8H5ClF6N2OS and a molecular weight of 326.65 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID103310054
Molecular FormulaC8H5ClF6N2OS
Molecular Weight326.65 g/mol
Exact Mass325.97
IUPAC NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESO=C(Nc1nc(CCl)cs1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5ClF6N2OS/c9-1-3-2-19-6(16-3)17-5(18)4(7(10,11)12)8(13,14)15/h2,4H,1H2,(H,16,17,18)
InChIKeyDETWGXBNOHJTSH-UHFFFAOYSA-N
XLogP3.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.65
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 103310054) is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is O=C(Nc1nc(CCl)cs1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is DETWGXBNOHJTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF6N2OS/c9-1-3-2-19-6(16-3)17-5(18)4(7(10,11)12)8(13,14)15/h2,4H,1H2,(H,16,17,18).
What are the key properties of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 326.65 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103310054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).