1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine

C12H12BrFN2S — CID 54982058

IUPAC1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
SMILESCN(Cc1csc(Br)c1)c1ccc(F)cc1N
InChIInChI=1S/C12H12BrFN2S/c1-16(6-8-4-12(13)17-7-8)11-3-2-9(14)5-10(11)15/h2-5,7H,6,15H2,1H3
InChIKeyFHWIKCKBJWWUAO-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.87
Rot. Bonds3

About 1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine

1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine (PubChem CID 54982058) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
PubChem CID54982058
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC Name1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
SMILESCN(Cc1csc(Br)c1)c1ccc(F)cc1N
InChIInChI=1S/C12H12BrFN2S/c1-16(6-8-4-12(13)17-7-8)11-3-2-9(14)5-10(11)15/h2-5,7H,6,15H2,1H3
InChIKeyFHWIKCKBJWWUAO-UHFFFAOYSA-N
XLogP3.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine (CID 54982058) is 1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine is CN(Cc1csc(Br)c1)c1ccc(F)cc1N.
What is the InChIKey of 1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine?
The InChIKey is FHWIKCKBJWWUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c1-16(6-8-4-12(13)17-7-8)11-3-2-9(14)5-10(11)15/h2-5,7H,6,15H2,1H3.
What are the key properties of 1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine?
1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine has a molecular weight of 315.21 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 54982058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).