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

C14H17ClFN3S — CID 102622853

IUPAC2-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
SMILESCNC(Cc1cc(F)ccc1Cl)c1snnc1C(C)C
InChIInChI=1S/C14H17ClFN3S/c1-8(2)13-14(20-19-18-13)12(17-3)7-9-6-10(16)4-5-11(9)15/h4-6,8,12,17H,7H2,1-3H3
InChIKeyOJKJYXBXFFMWNI-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.96
Rot. Bonds5

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

2-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine (PubChem CID 102622853) has the molecular formula C14H17ClFN3S and a molecular weight of 313.83 g/mol. Its IUPAC name is 2-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
PubChem CID102622853
Molecular FormulaC14H17ClFN3S
Molecular Weight313.83 g/mol
Exact Mass313.08
IUPAC Name2-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
SMILESCNC(Cc1cc(F)ccc1Cl)c1snnc1C(C)C
InChIInChI=1S/C14H17ClFN3S/c1-8(2)13-14(20-19-18-13)12(17-3)7-9-6-10(16)4-5-11(9)15/h4-6,8,12,17H,7H2,1-3H3
InChIKeyOJKJYXBXFFMWNI-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

1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]methanamine
CID 25189824
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]ethanamine
CID 25189555
(1R)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]ethanamine
CID 25189556
(1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]ethanamine
CID 25189557
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine
CID 25189623
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]-1-phenylmethanamine
CID 25189624
2-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]propan-2-amine
CID 57659806
(1S)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]pentan-1-amine
CID 130290785
(1R)-1-(2-chloro-6-fluorophenyl)-N'-[(4-cyclopropylthiadiazol-5-yl)methyl]methanediamine
CID 130291116
(2E,4Z,6Z)-1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]octa-2,4,6-trien-1-amine
CID 135225016
1-(2-chloro-6-fluorophenyl)-N-[(4-cyclopropylthiadiazol-5-yl)methyl]-2-methylpropan-1-amine
CID 25189625
1-[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]-N-methylmethanamine
CID 65208944

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine?
The IUPAC name of 2-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine (CID 102622853) is 2-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine.
What is the SMILES notation for 2-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine?
The canonical SMILES for 2-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine is CNC(Cc1cc(F)ccc1Cl)c1snnc1C(C)C.
What is the InChIKey of 2-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine?
The InChIKey is OJKJYXBXFFMWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3S/c1-8(2)13-14(20-19-18-13)12(17-3)7-9-6-10(16)4-5-11(9)15/h4-6,8,12,17H,7H2,1-3H3.
What are the key properties of 2-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine?
2-(2-chloro-5-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-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine is sourced from PubChem (CID 102622853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).