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

C7H6ClF3N2OS — CID 43140246

IUPACN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)Nc1nc(CCl)cs1
InChIInChI=1S/C7H6ClF3N2OS/c8-2-4-3-15-6(12-4)13-5(14)1-7(9,10)11/h3H,1-2H2,(H,12,13,14)
InChIKeyOESJJRLMCVDOFE-UHFFFAOYSA-N
MW258.65 g/mol
LogP2.77
Rot. Bonds3

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

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide (PubChem CID 43140246) has the molecular formula C7H6ClF3N2OS and a molecular weight of 258.65 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide
PubChem CID43140246
Molecular FormulaC7H6ClF3N2OS
Molecular Weight258.65 g/mol
Exact Mass257.98
IUPAC NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)Nc1nc(CCl)cs1
InChIInChI=1S/C7H6ClF3N2OS/c8-2-4-3-15-6(12-4)13-5(14)1-7(9,10)11/h3H,1-2H2,(H,12,13,14)
InChIKeyOESJJRLMCVDOFE-UHFFFAOYSA-N
XLogP2.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Acetamido-4-methylthiazole
CID 280907
2-Acetamido-4-chloromethylthiazole
CID 81963
Acetamide, N-(4-(trifluoromethyl)-2-thiazolyl)-
CID 1229692
N-(4-methylthiazol-2-yl)propionamide
CID 3613666
2,2,2-trifluoro-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1229693
2,2,2-Trifluoro-N-[4-(trifluoromethyl)-2-thiazolyl]acetamide
CID 15710699
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1133016
6-chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-N-(4-methyl-1,3-thiazol-2-yl)hexanamide
CID 4990531
3-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide
CID 45884392
(1R)-2,2-difluoro-N-(4-methyl-1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 164641547
2-methyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 45816419
2-chloro-N-[5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 57021058

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide (CID 43140246) is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)Nc1nc(CCl)cs1.
What is the InChIKey of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide?
The InChIKey is OESJJRLMCVDOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2OS/c8-2-4-3-15-6(12-4)13-5(14)1-7(9,10)11/h3H,1-2H2,(H,12,13,14).
What are the key properties of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide?
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide has a molecular weight of 258.65 g/mol, XLogP of 2.77, 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-trifluoropropanamide is sourced from PubChem (CID 43140246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).