4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine

C15H17Br2FN2S — CID 102831985

IUPAC4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
SMILESCC(C)N(C)c1ccc(NCc2cc(Br)c(Br)s2)cc1F
InChIInChI=1S/C15H17Br2FN2S/c1-9(2)20(3)14-5-4-10(6-13(14)18)19-8-11-7-12(16)15(17)21-11/h4-7,9,19H,8H2,1-3H3
InChIKeyCMRVUFYKYWYAOV-UHFFFAOYSA-N
MW436.19 g/mol
LogP5.87
Rot. Bonds5

About 4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine

4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine (PubChem CID 102831985) has the molecular formula C15H17Br2FN2S and a molecular weight of 436.19 g/mol. Its IUPAC name is 4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
PubChem CID102831985
Molecular FormulaC15H17Br2FN2S
Molecular Weight436.19 g/mol
Exact Mass433.95
IUPAC Name4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
SMILESCC(C)N(C)c1ccc(NCc2cc(Br)c(Br)s2)cc1F
InChIInChI=1S/C15H17Br2FN2S/c1-9(2)20(3)14-5-4-10(6-13(14)18)19-8-11-7-12(16)15(17)21-11/h4-7,9,19H,8H2,1-3H3
InChIKeyCMRVUFYKYWYAOV-UHFFFAOYSA-N
XLogP5.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.19
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-(thiophen-2-ylmethyl)aniline
CID 961585
1-N,1-N-diethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 964323
1-[(5-Bromothiophen-2-yl)methyl]-1-ethyl-3-(3-fluorophenyl)urea
CID 45888527
(5-Bromothiophen-2-ylmethyl)-(2,4,5-trifluorophenyl)amine
CID 57423164
N-[[5-(aminomethyl)thiophen-2-yl]methyl]-2-fluoroaniline
CID 105497871
N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-fluoroaniline
CID 105497872
N-[[5-(aminomethyl)thiophen-2-yl]methyl]-4-fluoroaniline
CID 105497873
Dimethyl{4-[(2-thienylmethyl)amino]phenyl}amine
CID 961169
4-bromo-N-[(E)-3-thiophen-2-ylprop-2-enyl]aniline
CID 176437179
1-[(4-Bromo-2-thienyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1067932
1-[(5-Bromo-2-thienyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1069636
1-[(4-Bromo-2-thienyl)methyl]-4-(4-fluorophenyl)piperazine
CID 2837921

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine (CID 102831985) is 4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine is CC(C)N(C)c1ccc(NCc2cc(Br)c(Br)s2)cc1F.
What is the InChIKey of 4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine?
The InChIKey is CMRVUFYKYWYAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2FN2S/c1-9(2)20(3)14-5-4-10(6-13(14)18)19-8-11-7-12(16)15(17)21-11/h4-7,9,19H,8H2,1-3H3.
What are the key properties of 4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine?
4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine has a molecular weight of 436.19 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4,5-dibromothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 102831985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).