N-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine

C14H16ClFN2S — CID 43263639

IUPACN-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1cc(-c2nc(CCl)cs2)ccc1F
InChIInChI=1S/C14H16ClFN2S/c1-3-18(2)8-11-6-10(4-5-13(11)16)14-17-12(7-15)9-19-14/h4-6,9H,3,7-8H2,1-2H3
InChIKeyKOFYWYCUMPBPCT-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.14
Rot. Bonds5

About N-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine

N-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine (PubChem CID 43263639) has the molecular formula C14H16ClFN2S and a molecular weight of 298.81 g/mol. Its IUPAC name is N-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine
PubChem CID43263639
Molecular FormulaC14H16ClFN2S
Molecular Weight298.81 g/mol
Exact Mass298.07
IUPAC NameN-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1cc(-c2nc(CCl)cs2)ccc1F
InChIInChI=1S/C14H16ClFN2S/c1-3-18(2)8-11-6-10(4-5-13(11)16)14-17-12(7-15)9-19-14/h4-6,9H,3,7-8H2,1-2H3
InChIKeyKOFYWYCUMPBPCT-UHFFFAOYSA-N
XLogP4.14
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.14
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-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine?
The IUPAC name of N-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine (CID 43263639) is N-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine.
What is the SMILES notation for N-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine?
The canonical SMILES for N-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine is CCN(C)Cc1cc(-c2nc(CCl)cs2)ccc1F.
What is the InChIKey of N-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine?
The InChIKey is KOFYWYCUMPBPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2S/c1-3-18(2)8-11-6-10(4-5-13(11)16)14-17-12(7-15)9-19-14/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of N-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine?
N-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine has a molecular weight of 298.81 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylethanamine is sourced from PubChem (CID 43263639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).