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

C13H14ClFN2S — CID 81144527

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
SMILESCCC(NCc1ccc(F)c(Cl)c1)c1nccs1
InChIInChI=1S/C13H14ClFN2S/c1-2-12(13-16-5-6-18-13)17-8-9-3-4-11(15)10(14)7-9/h3-7,12,17H,2,8H2,1H3
InChIKeyYVBZEBFDUPDOBU-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.18
Rot. Bonds5

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

N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine (PubChem CID 81144527) has the molecular formula C13H14ClFN2S and a molecular weight of 284.79 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
PubChem CID81144527
Molecular FormulaC13H14ClFN2S
Molecular Weight284.79 g/mol
Exact Mass284.06
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
SMILESCCC(NCc1ccc(F)c(Cl)c1)c1nccs1
InChIInChI=1S/C13H14ClFN2S/c1-2-12(13-16-5-6-18-13)17-8-9-3-4-11(15)10(14)7-9/h3-7,12,17H,2,8H2,1H3
InChIKeyYVBZEBFDUPDOBU-UHFFFAOYSA-N
XLogP4.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 64990503
2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline
CID 82841050
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-(1,3-thiazol-2-yl)propan-1-amine
CID 103998333
N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 79579628
2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid
CID 103253944
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
CID 62538419
N-[(3-fluoro-4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63867557
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
1-(3-chloro-4-fluorophenyl)-N-methyl-1-(1,3-thiazol-2-yl)methanamine
CID 81154688
3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
CID 102667261
N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 83235908
N-[(3-chloro-4-fluorophenyl)methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine
CID 64829615

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine (CID 81144527) is N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine is CCC(NCc1ccc(F)c(Cl)c1)c1nccs1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine?
The InChIKey is YVBZEBFDUPDOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2S/c1-2-12(13-16-5-6-18-13)17-8-9-3-4-11(15)10(14)7-9/h3-7,12,17H,2,8H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine has a molecular weight of 284.79 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine is sourced from PubChem (CID 81144527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).