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

C15H18ClFN2S — CID 43138344

IUPACN-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylpropan-2-amine
SMILESCC(C)N(C)Cc1ccc(-c2nc(CCl)cs2)cc1F
InChIInChI=1S/C15H18ClFN2S/c1-10(2)19(3)8-12-5-4-11(6-14(12)17)15-18-13(7-16)9-20-15/h4-6,9-10H,7-8H2,1-3H3
InChIKeyONRPFADSNTVKNQ-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.53
Rot. Bonds5

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

N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylpropan-2-amine (PubChem CID 43138344) has the molecular formula C15H18ClFN2S and a molecular weight of 312.84 g/mol. Its IUPAC name is N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylpropan-2-amine
PubChem CID43138344
Molecular FormulaC15H18ClFN2S
Molecular Weight312.84 g/mol
Exact Mass312.09
IUPAC NameN-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylpropan-2-amine
SMILESCC(C)N(C)Cc1ccc(-c2nc(CCl)cs2)cc1F
InChIInChI=1S/C15H18ClFN2S/c1-10(2)19(3)8-12-5-4-11(6-14(12)17)15-18-13(7-16)9-20-15/h4-6,9-10H,7-8H2,1-3H3
InChIKeyONRPFADSNTVKNQ-UHFFFAOYSA-N
XLogP4.53
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.53
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-methylpropan-2-amine?
The IUPAC name of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylpropan-2-amine (CID 43138344) is N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylpropan-2-amine.
What is the SMILES notation for N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylpropan-2-amine?
The canonical SMILES for N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylpropan-2-amine is CC(C)N(C)Cc1ccc(-c2nc(CCl)cs2)cc1F.
What is the InChIKey of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylpropan-2-amine?
The InChIKey is ONRPFADSNTVKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2S/c1-10(2)19(3)8-12-5-4-11(6-14(12)17)15-18-13(7-16)9-20-15/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylpropan-2-amine?
N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-fluorophenyl]methyl]-N-methylpropan-2-amine has a molecular weight of 312.84 g/mol, XLogP of 4.53, 5 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-methylpropan-2-amine is sourced from PubChem (CID 43138344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).