N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine

C12H13ClFN3S — CID 65209745

IUPACN-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1snnc1-c1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFN3S/c1-7(2)15-6-11-12(16-17-18-11)9-4-3-8(14)5-10(9)13/h3-5,7,15H,6H2,1-2H3
InChIKeyKHLMWDVLZDSLIO-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.50
Rot. Bonds4

About N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine

N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine (PubChem CID 65209745) has the molecular formula C12H13ClFN3S and a molecular weight of 285.78 g/mol. Its IUPAC name is N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine
PubChem CID65209745
Molecular FormulaC12H13ClFN3S
Molecular Weight285.78 g/mol
Exact Mass285.05
IUPAC NameN-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1snnc1-c1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFN3S/c1-7(2)15-6-11-12(16-17-18-11)9-4-3-8(14)5-10(9)13/h3-5,7,15H,6H2,1-2H3
InChIKeyKHLMWDVLZDSLIO-UHFFFAOYSA-N
XLogP3.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.50
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-(2-chloro-6-fluorophenyl)-N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylmethanamine
CID 47013667

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine (CID 65209745) is N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine is CC(C)NCc1snnc1-c1ccc(F)cc1Cl.
What is the InChIKey of N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine?
The InChIKey is KHLMWDVLZDSLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c1-7(2)15-6-11-12(16-17-18-11)9-4-3-8(14)5-10(9)13/h3-5,7,15H,6H2,1-2H3.
What are the key properties of N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine?
N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine has a molecular weight of 285.78 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloro-4-fluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 65209745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).