1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine

C14H16BrFN2S — CID 43211965

IUPAC1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
SMILESCN(Cc1cccc(F)c1)C(CN)c1ccc(Br)s1
InChIInChI=1S/C14H16BrFN2S/c1-18(9-10-3-2-4-11(16)7-10)12(8-17)13-5-6-14(15)19-13/h2-7,12H,8-9,17H2,1H3
InChIKeyJPNGAEBHGAXNOU-UHFFFAOYSA-N
MW343.27 g/mol
LogP3.78
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine

1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine (PubChem CID 43211965) has the molecular formula C14H16BrFN2S and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
PubChem CID43211965
Molecular FormulaC14H16BrFN2S
Molecular Weight343.27 g/mol
Exact Mass342.02
IUPAC Name1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
SMILESCN(Cc1cccc(F)c1)C(CN)c1ccc(Br)s1
InChIInChI=1S/C14H16BrFN2S/c1-18(9-10-3-2-4-11(16)7-10)12(8-17)13-5-6-14(15)19-13/h2-7,12H,8-9,17H2,1H3
InChIKeyJPNGAEBHGAXNOU-UHFFFAOYSA-N
XLogP3.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine (CID 43211965) is 1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine is CN(Cc1cccc(F)c1)C(CN)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
The InChIKey is JPNGAEBHGAXNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2S/c1-18(9-10-3-2-4-11(16)7-10)12(8-17)13-5-6-14(15)19-13/h2-7,12H,8-9,17H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine has a molecular weight of 343.27 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 43211965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).