N-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine

C14H15BrFNS — CID 43488108

IUPACN-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(F)cc(Br)c1)c1ccc(C)s1
InChIInChI=1S/C14H15BrFNS/c1-3-17-14(13-5-4-9(2)18-13)10-6-11(15)8-12(16)7-10/h4-8,14,17H,3H2,1-2H3
InChIKeyKLYLRNCUARROPL-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.66
Rot. Bonds4

About N-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine

N-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 43488108) has the molecular formula C14H15BrFNS and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID43488108
Molecular FormulaC14H15BrFNS
Molecular Weight328.25 g/mol
Exact Mass327.01
IUPAC NameN-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(F)cc(Br)c1)c1ccc(C)s1
InChIInChI=1S/C14H15BrFNS/c1-3-17-14(13-5-4-9(2)18-13)10-6-11(15)8-12(16)7-10/h4-8,14,17H,3H2,1-2H3
InChIKeyKLYLRNCUARROPL-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine (CID 43488108) is N-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine is CCNC(c1cc(F)cc(Br)c1)c1ccc(C)s1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is KLYLRNCUARROPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNS/c1-3-17-14(13-5-4-9(2)18-13)10-6-11(15)8-12(16)7-10/h4-8,14,17H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine?
N-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 328.25 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 43488108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).