2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine

C14H17ClFN3S — CID 103043275

IUPAC2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
SMILESCNC(Cc1ccc(F)c(Cl)c1)c1snnc1C(C)C
InChIInChI=1S/C14H17ClFN3S/c1-8(2)13-14(20-19-18-13)12(17-3)7-9-4-5-11(16)10(15)6-9/h4-6,8,12,17H,7H2,1-3H3
InChIKeySTBAOYYFXBAOMG-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.96
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine

2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine (PubChem CID 103043275) has the molecular formula C14H17ClFN3S and a molecular weight of 313.83 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
PubChem CID103043275
Molecular FormulaC14H17ClFN3S
Molecular Weight313.83 g/mol
Exact Mass313.08
IUPAC Name2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
SMILESCNC(Cc1ccc(F)c(Cl)c1)c1snnc1C(C)C
InChIInChI=1S/C14H17ClFN3S/c1-8(2)13-14(20-19-18-13)12(17-3)7-9-4-5-11(16)10(15)6-9/h4-6,8,12,17H,7H2,1-3H3
InChIKeySTBAOYYFXBAOMG-UHFFFAOYSA-N
XLogP3.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-difluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
CID 105412547
2-(3-chloro-4-fluorophenyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 103039760
2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-propylthiadiazol-5-yl)ethanamine
CID 103043506
2-(3,4-difluorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanol
CID 105121858
2-(5-fluoro-2-methylphenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
CID 105377327
2-(3-chloro-4-fluorophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 103043497
N-[2-(3-chlorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105085999
2-(3-chloro-4-fluorophenyl)-1-(3,5-dibromo-2-pyridinyl)-N-methylethanamine
CID 103040452
2-(3-chloro-4-fluorophenyl)-N-methyl-1-(5-methyl-3-pyridinyl)ethanamine
CID 103043135
1-(2-bromophenyl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine
CID 103039915
1-(5-bromofuran-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine
CID 103042976
1-(3-bromo-5-fluorophenyl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine
CID 103040190

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine (CID 103043275) is 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine is CNC(Cc1ccc(F)c(Cl)c1)c1snnc1C(C)C.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine?
The InChIKey is STBAOYYFXBAOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3S/c1-8(2)13-14(20-19-18-13)12(17-3)7-9-4-5-11(16)10(15)6-9/h4-6,8,12,17H,7H2,1-3H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine?
2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine has a molecular weight of 313.83 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine is sourced from PubChem (CID 103043275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).