1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine

C11H10BrFN2S — CID 115124770

IUPAC1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine
SMILESCN(c1cc(Br)cs1)c1ccc(F)cc1N
InChIInChI=1S/C11H10BrFN2S/c1-15(11-4-7(12)6-16-11)10-3-2-8(13)5-9(10)14/h2-6H,14H2,1H3
InChIKeyRFBSFOOWOHDDKO-UHFFFAOYSA-N
MW301.18 g/mol
LogP4.00
Rot. Bonds2

About 1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine

1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine (PubChem CID 115124770) has the molecular formula C11H10BrFN2S and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine
PubChem CID115124770
Molecular FormulaC11H10BrFN2S
Molecular Weight301.18 g/mol
Exact Mass299.97
IUPAC Name1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine
SMILESCN(c1cc(Br)cs1)c1ccc(F)cc1N
InChIInChI=1S/C11H10BrFN2S/c1-15(11-4-7(12)6-16-11)10-3-2-8(13)5-9(10)14/h2-6H,14H2,1H3
InChIKeyRFBSFOOWOHDDKO-UHFFFAOYSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 54.00
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-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine (CID 115124770) is 1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine is CN(c1cc(Br)cs1)c1ccc(F)cc1N.
What is the InChIKey of 1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine?
The InChIKey is RFBSFOOWOHDDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2S/c1-15(11-4-7(12)6-16-11)10-3-2-8(13)5-9(10)14/h2-6H,14H2,1H3.
What are the key properties of 1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine?
1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine has a molecular weight of 301.18 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 115124770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).