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

C16H20ClFN2S — CID 43269008

IUPACN-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)Cc1ccc(-c2nc(CCl)cs2)cc1F
InChIInChI=1S/C16H20ClFN2S/c1-3-7-20(4-2)10-13-6-5-12(8-15(13)18)16-19-14(9-17)11-21-16/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyFNHUOBLQXKYDAZ-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.92
Rot. Bonds7

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

N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine (PubChem CID 43269008) has the molecular formula C16H20ClFN2S and a molecular weight of 326.87 g/mol. Its IUPAC name is N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine
PubChem CID43269008
Molecular FormulaC16H20ClFN2S
Molecular Weight326.87 g/mol
Exact Mass326.10
IUPAC NameN-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)Cc1ccc(-c2nc(CCl)cs2)cc1F
InChIInChI=1S/C16H20ClFN2S/c1-3-7-20(4-2)10-13-6-5-12(8-15(13)18)16-19-14(9-17)11-21-16/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyFNHUOBLQXKYDAZ-UHFFFAOYSA-N
XLogP4.92
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.92
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-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine?
The IUPAC name of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine (CID 43269008) is N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine.
What is the SMILES notation for N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine?
The canonical SMILES for N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine is CCCN(CC)Cc1ccc(-c2nc(CCl)cs2)cc1F.
What is the InChIKey of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine?
The InChIKey is FNHUOBLQXKYDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2S/c1-3-7-20(4-2)10-13-6-5-12(8-15(13)18)16-19-14(9-17)11-21-16/h5-6,8,11H,3-4,7,9-10H2,1-2H3.
What are the key properties of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine?
N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine has a molecular weight of 326.87 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 43269008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).