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

C13H14ClFN2S — CID 61413078

IUPACN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine
SMILESCN(Cc1ccc(F)cc1)Cc1nc(CCl)cs1
InChIInChI=1S/C13H14ClFN2S/c1-17(7-10-2-4-11(15)5-3-10)8-13-16-12(6-14)9-18-13/h2-5,9H,6-8H2,1H3
InChIKeyPVXSAHTWCMOJLS-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.65
Rot. Bonds5

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

N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine (PubChem CID 61413078) has the molecular formula C13H14ClFN2S and a molecular weight of 284.79 g/mol. Its IUPAC name is N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine
PubChem CID61413078
Molecular FormulaC13H14ClFN2S
Molecular Weight284.79 g/mol
Exact Mass284.06
IUPAC NameN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine
SMILESCN(Cc1ccc(F)cc1)Cc1nc(CCl)cs1
InChIInChI=1S/C13H14ClFN2S/c1-17(7-10-2-4-11(15)5-3-10)8-13-16-12(6-14)9-18-13/h2-5,9H,6-8H2,1H3
InChIKeyPVXSAHTWCMOJLS-UHFFFAOYSA-N
XLogP3.65
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine
CID 61416017
N-[[4-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62411292
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol
CID 79390196
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine
CID 61428998
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112663010
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylpropan-2-amine
CID 43138343
N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62412531
1-[4-[[(4-bromophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
CID 62412253
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine
CID 63965544
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 43320091
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 55008625
4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-thiazol-2-amine
CID 65482707

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine?
The IUPAC name of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine (CID 61413078) is N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine is CN(Cc1ccc(F)cc1)Cc1nc(CCl)cs1.
What is the InChIKey of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine?
The InChIKey is PVXSAHTWCMOJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2S/c1-17(7-10-2-4-11(15)5-3-10)8-13-16-12(6-14)9-18-13/h2-5,9H,6-8H2,1H3.
What are the key properties of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine?
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine has a molecular weight of 284.79 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 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]methyl]-1-(4-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 61413078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).