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

C13H14ClFN2S — CID 81154689

IUPACN-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
SMILESCC(C)NC(c1ccc(F)c(Cl)c1)c1nccs1
InChIInChI=1S/C13H14ClFN2S/c1-8(2)17-12(13-16-5-6-18-13)9-3-4-11(15)10(14)7-9/h3-8,12,17H,1-2H3
InChIKeyZXOPPANQMJQBFC-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.02
Rot. Bonds4

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

N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine (PubChem CID 81154689) has the molecular formula C13H14ClFN2S and a molecular weight of 284.79 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
PubChem CID81154689
Molecular FormulaC13H14ClFN2S
Molecular Weight284.79 g/mol
Exact Mass284.06
IUPAC NameN-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
SMILESCC(C)NC(c1ccc(F)c(Cl)c1)c1nccs1
InChIInChI=1S/C13H14ClFN2S/c1-8(2)17-12(13-16-5-6-18-13)9-3-4-11(15)10(14)7-9/h3-8,12,17H,1-2H3
InChIKeyZXOPPANQMJQBFC-UHFFFAOYSA-N
XLogP4.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-methyl-1-(1,3-thiazol-2-yl)methanamine
CID 81154688
N-[(3,5-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61334805
N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
CID 81155173
N-[(2,5-difluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61335969
N-[(2,4-difluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61336170
N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61335976
(1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 96563349
1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242017
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 64990503
N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
CID 61332600
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 81144527
N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine
CID 83230059

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine (CID 81154689) is N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine is CC(C)NC(c1ccc(F)c(Cl)c1)c1nccs1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine?
The InChIKey is ZXOPPANQMJQBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2S/c1-8(2)17-12(13-16-5-6-18-13)9-3-4-11(15)10(14)7-9/h3-8,12,17H,1-2H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine?
N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine has a molecular weight of 284.79 g/mol, XLogP of 4.02, 4 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)-(1,3-thiazol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 81154689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).