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

C12H11BrClFN2S — CID 66110922

IUPAC4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
SMILESCN(Cc1ccc(Cl)s1)c1cc(F)c(Br)cc1N
InChIInChI=1S/C12H11BrClFN2S/c1-17(6-7-2-3-12(14)18-7)11-5-9(15)8(13)4-10(11)16/h2-5H,6,16H2,1H3
InChIKeyBTTUKOSLVUUDEB-UHFFFAOYSA-N
MW349.66 g/mol
LogP4.52
Rot. Bonds3

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

4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine (PubChem CID 66110922) has the molecular formula C12H11BrClFN2S and a molecular weight of 349.66 g/mol. Its IUPAC name is 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
PubChem CID66110922
Molecular FormulaC12H11BrClFN2S
Molecular Weight349.66 g/mol
Exact Mass347.95
IUPAC Name4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
SMILESCN(Cc1ccc(Cl)s1)c1cc(F)c(Br)cc1N
InChIInChI=1S/C12H11BrClFN2S/c1-17(6-7-2-3-12(14)18-7)11-5-9(15)8(13)4-10(11)16/h2-5H,6,16H2,1H3
InChIKeyBTTUKOSLVUUDEB-UHFFFAOYSA-N
XLogP4.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 54.52
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 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine (CID 66110922) is 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine is CN(Cc1ccc(Cl)s1)c1cc(F)c(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine?
The InChIKey is BTTUKOSLVUUDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN2S/c1-17(6-7-2-3-12(14)18-7)11-5-9(15)8(13)4-10(11)16/h2-5H,6,16H2,1H3.
What are the key properties of 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine?
4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine has a molecular weight of 349.66 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 66110922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).