4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine

C13H12BrF3N2S — CID 141096331

IUPAC4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(Cc1ccc(Br)s1)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H12BrF3N2S/c1-19(7-9-3-5-12(14)20-9)8-2-4-11(18)10(6-8)13(15,16)17/h2-6H,7,18H2,1H3
InChIKeyKRVWKVFYWGBKFB-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.75
Rot. Bonds3

About 4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine

4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 141096331) has the molecular formula C13H12BrF3N2S and a molecular weight of 365.22 g/mol. Its IUPAC name is 4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID141096331
Molecular FormulaC13H12BrF3N2S
Molecular Weight365.22 g/mol
Exact Mass363.99
IUPAC Name4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(Cc1ccc(Br)s1)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H12BrF3N2S/c1-19(7-9-3-5-12(14)20-9)8-2-4-11(18)10(6-8)13(15,16)17/h2-6H,7,18H2,1H3
InChIKeyKRVWKVFYWGBKFB-UHFFFAOYSA-N
XLogP4.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.75
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-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine (CID 141096331) is 4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine is CN(Cc1ccc(Br)s1)c1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is KRVWKVFYWGBKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2S/c1-19(7-9-3-5-12(14)20-9)8-2-4-11(18)10(6-8)13(15,16)17/h2-6H,7,18H2,1H3.
What are the key properties of 4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 365.22 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 141096331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).