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N-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine

C15H16BrFN2S — CID 81437309

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine
SMILESCc1nc(C(NC2CC2)c2ccc(Br)c(F)c2)sc1C
InChIInChI=1S/C15H16BrFN2S/c1-8-9(2)20-15(18-8)14(19-11-4-5-11)10-3-6-12(16)13(17)7-10/h3,6-7,11,14,19H,4-5H2,1-2H3
InChIKeyKBYRQNONHFCNDR-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.50
Rot. Bonds4

About N-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine

N-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine (PubChem CID 81437309) has the molecular formula C15H16BrFN2S and a molecular weight of 355.28 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine
PubChem CID81437309
Molecular FormulaC15H16BrFN2S
Molecular Weight355.28 g/mol
Exact Mass354.02
IUPAC NameN-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine
SMILESCc1nc(C(NC2CC2)c2ccc(Br)c(F)c2)sc1C
InChIInChI=1S/C15H16BrFN2S/c1-8-9(2)20-15(18-8)14(19-11-4-5-11)10-3-6-12(16)13(17)7-10/h3,6-7,11,14,19H,4-5H2,1-2H3
InChIKeyKBYRQNONHFCNDR-UHFFFAOYSA-N
XLogP4.50
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine (CID 81437309) is N-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine is Cc1nc(C(NC2CC2)c2ccc(Br)c(F)c2)sc1C.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine?
The InChIKey is KBYRQNONHFCNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2S/c1-8-9(2)20-15(18-8)14(19-11-4-5-11)10-3-6-12(16)13(17)7-10/h3,6-7,11,14,19H,4-5H2,1-2H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine?
N-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine has a molecular weight of 355.28 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine is sourced from PubChem (CID 81437309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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