N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine

C14H17ClFN3S — CID 105133333

IUPACN-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1Cl)c1snnc1C
InChIInChI=1S/C14H17ClFN3S/c1-3-6-17-13(14-9(2)18-19-20-14)7-10-4-5-11(16)8-12(10)15/h4-5,8,13,17H,3,6-7H2,1-2H3
InChIKeyULCBMOGVWGRPGG-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.92
Rot. Bonds6

About N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine

N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine (PubChem CID 105133333) has the molecular formula C14H17ClFN3S and a molecular weight of 313.83 g/mol. Its IUPAC name is N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
PubChem CID105133333
Molecular FormulaC14H17ClFN3S
Molecular Weight313.83 g/mol
Exact Mass313.08
IUPAC NameN-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1Cl)c1snnc1C
InChIInChI=1S/C14H17ClFN3S/c1-3-6-17-13(14-9(2)18-19-20-14)7-10-4-5-11(16)8-12(10)15/h4-5,8,13,17H,3,6-7H2,1-2H3
InChIKeyULCBMOGVWGRPGG-UHFFFAOYSA-N
XLogP3.92
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,4-dichlorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105132701
N-[2-(4-bromo-2-chlorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105181752
N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105132035
N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115840336
N-[2-(2-methoxyphenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105107566
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(4-methylthiadiazol-5-yl)ethanamine
CID 105136734
N-[1-(3-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)ethyl]propan-1-amine
CID 80529432
N-[2-(2-bromo-5-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105136841
N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63420114
N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine
CID 102622832
N-[2-(2-bromo-5-methoxyphenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105151019
2-(3-chloro-4-pyridinyl)-N-ethyl-1-(4-methylthiadiazol-5-yl)ethanamine
CID 105157384

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine (CID 105133333) is N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)cc1Cl)c1snnc1C.
What is the InChIKey of N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine?
The InChIKey is ULCBMOGVWGRPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3S/c1-3-6-17-13(14-9(2)18-19-20-14)7-10-4-5-11(16)8-12(10)15/h4-5,8,13,17H,3,6-7H2,1-2H3.
What are the key properties of N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine?
N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine has a molecular weight of 313.83 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105133333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).