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

C15H18ClFN2S — CID 43138395

IUPAC3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine
SMILESCN(CCCc1nc(CCl)cs1)Cc1cccc(F)c1
InChIInChI=1S/C15H18ClFN2S/c1-19(10-12-4-2-5-13(17)8-12)7-3-6-15-18-14(9-16)11-20-15/h2,4-5,8,11H,3,6-7,9-10H2,1H3
InChIKeyYKKWQWGYQYZJNF-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.09
Rot. Bonds7

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

3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine (PubChem CID 43138395) has the molecular formula C15H18ClFN2S and a molecular weight of 312.84 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine
PubChem CID43138395
Molecular FormulaC15H18ClFN2S
Molecular Weight312.84 g/mol
Exact Mass312.09
IUPAC Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine
SMILESCN(CCCc1nc(CCl)cs1)Cc1cccc(F)c1
InChIInChI=1S/C15H18ClFN2S/c1-19(10-12-4-2-5-13(17)8-12)7-3-6-15-18-14(9-16)11-20-15/h2,4-5,8,11H,3,6-7,9-10H2,1H3
InChIKeyYKKWQWGYQYZJNF-UHFFFAOYSA-N
XLogP4.09
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.09
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 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine (CID 43138395) is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine is CN(CCCc1nc(CCl)cs1)Cc1cccc(F)c1.
What is the InChIKey of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine?
The InChIKey is YKKWQWGYQYZJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2S/c1-19(10-12-4-2-5-13(17)8-12)7-3-6-15-18-14(9-16)11-20-15/h2,4-5,8,11H,3,6-7,9-10H2,1H3.
What are the key properties of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine?
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine has a molecular weight of 312.84 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 43138395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).