N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline

C12H7BrF5NS — CID 102836995

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
SMILESCc1sc(CNc2c(F)c(F)c(F)c(F)c2F)cc1Br
InChIInChI=1S/C12H7BrF5NS/c1-4-6(13)2-5(20-4)3-19-12-10(17)8(15)7(14)9(16)11(12)18/h2,19H,3H2,1H3
InChIKeyMMNRZYULJXALCC-UHFFFAOYSA-N
MW372.16 g/mol
LogP5.13
Rot. Bonds3

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline (PubChem CID 102836995) has the molecular formula C12H7BrF5NS and a molecular weight of 372.16 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
PubChem CID102836995
Molecular FormulaC12H7BrF5NS
Molecular Weight372.16 g/mol
Exact Mass370.94
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
SMILESCc1sc(CNc2c(F)c(F)c(F)c(F)c2F)cc1Br
InChIInChI=1S/C12H7BrF5NS/c1-4-6(13)2-5(20-4)3-19-12-10(17)8(15)7(14)9(16)11(12)18/h2,19H,3H2,1H3
InChIKeyMMNRZYULJXALCC-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.16
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(thiophen-2-ylmethyl)aniline
CID 961585
2,4-difluoro-N-((thiophen-2-yl)methyl)aniline
CID 28476786
(5-Bromothiophen-2-ylmethyl)-(2,4,5-trifluorophenyl)amine
CID 57423164
2-(5-Bromothiophen-2-yl)-1-(2,6-difluorophenyl)pyrrolidine
CID 69364176
4-bromo-N-[(E)-3-thiophen-2-ylprop-2-enyl]aniline
CID 176437179
4-bromo-2-fluoro-N-(1-thiophen-2-ylbut-3-enyl)aniline
CID 4711999
4-bromo-2-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 4712435
1-[(4-Bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6961914
1-[(4-Bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6961994
1-[(5-Bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6962463
4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 18778448
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-fluoroaniline
CID 28102789

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline (CID 102836995) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline is Cc1sc(CNc2c(F)c(F)c(F)c(F)c2F)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The InChIKey is MMNRZYULJXALCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF5NS/c1-4-6(13)2-5(20-4)3-19-12-10(17)8(15)7(14)9(16)11(12)18/h2,19H,3H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline has a molecular weight of 372.16 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 102836995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).