2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine

C16H19BrFNS — CID 62514551

IUPAC2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine
SMILESCCNCC(Cc1cccc(F)c1)Cc1ccc(Br)s1
InChIInChI=1S/C16H19BrFNS/c1-2-19-11-13(10-15-6-7-16(17)20-15)8-12-4-3-5-14(18)9-12/h3-7,9,13,19H,2,8,10-11H2,1H3
InChIKeyCKIISQNKJARHMG-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.66
Rot. Bonds7

About 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine

2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine (PubChem CID 62514551) has the molecular formula C16H19BrFNS and a molecular weight of 356.30 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine
PubChem CID62514551
Molecular FormulaC16H19BrFNS
Molecular Weight356.30 g/mol
Exact Mass355.04
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine
SMILESCCNCC(Cc1cccc(F)c1)Cc1ccc(Br)s1
InChIInChI=1S/C16H19BrFNS/c1-2-19-11-13(10-15-6-7-16(17)20-15)8-12-4-3-5-14(18)9-12/h3-7,9,13,19H,2,8,10-11H2,1H3
InChIKeyCKIISQNKJARHMG-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine (CID 62514551) is 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine is CCNCC(Cc1cccc(F)c1)Cc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine?
The InChIKey is CKIISQNKJARHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNS/c1-2-19-11-13(10-15-6-7-16(17)20-15)8-12-4-3-5-14(18)9-12/h3-7,9,13,19H,2,8,10-11H2,1H3.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine?
2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine has a molecular weight of 356.30 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine is sourced from PubChem (CID 62514551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).