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

C9H10ClF3N2O2S — CID 103208757

IUPACN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)Nc1nc(CCl)cs1
InChIInChI=1S/C9H10ClF3N2O2S/c10-3-6-4-18-8(14-6)15-7(16)1-2-17-5-9(11,12)13/h4H,1-3,5H2,(H,14,15,16)
InChIKeyHDSCLEALZWKMBP-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.79
Rot. Bonds6

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

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103208757) has the molecular formula C9H10ClF3N2O2S and a molecular weight of 302.71 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103208757
Molecular FormulaC9H10ClF3N2O2S
Molecular Weight302.71 g/mol
Exact Mass302.01
IUPAC NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)Nc1nc(CCl)cs1
InChIInChI=1S/C9H10ClF3N2O2S/c10-3-6-4-18-8(14-6)15-7(16)1-2-17-5-9(11,12)13/h4H,1-3,5H2,(H,14,15,16)
InChIKeyHDSCLEALZWKMBP-UHFFFAOYSA-N
XLogP2.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropoxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 45887541
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
CID 14962253
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide
CID 43140246
N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 53582249
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4,4,4-trifluorobutanamide
CID 65709756
3-propan-2-yloxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 78865887
3-(2-methylpropoxy)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 78873294
4-ethoxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide
CID 78876407
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2-difluoroethoxy)propanamide
CID 103208755
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103208756
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310054
N-(4-methyl-1,3-thiazol-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 133832899

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 103208757) is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide is O=C(CCOCC(F)(F)F)Nc1nc(CCl)cs1.
What is the InChIKey of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is HDSCLEALZWKMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O2S/c10-3-6-4-18-8(14-6)15-7(16)1-2-17-5-9(11,12)13/h4H,1-3,5H2,(H,14,15,16).
What are the key properties of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 302.71 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103208757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).