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

C12H8BrF4NS — CID 107643706

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
SMILESCc1sc(CNc2c(F)c(F)cc(F)c2F)cc1Br
InChIInChI=1S/C12H8BrF4NS/c1-5-7(13)2-6(19-5)4-18-12-10(16)8(14)3-9(15)11(12)17/h2-3,18H,4H2,1H3
InChIKeyXDLUZSLPVIRVMR-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.99
Rot. Bonds3

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

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline (PubChem CID 107643706) has the molecular formula C12H8BrF4NS and a molecular weight of 354.17 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
PubChem CID107643706
Molecular FormulaC12H8BrF4NS
Molecular Weight354.17 g/mol
Exact Mass352.95
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
SMILESCc1sc(CNc2c(F)c(F)cc(F)c2F)cc1Br
InChIInChI=1S/C12H8BrF4NS/c1-5-7(13)2-6(19-5)4-18-12-10(16)8(14)3-9(15)11(12)17/h2-3,18H,4H2,1H3
InChIKeyXDLUZSLPVIRVMR-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 102836995
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline
CID 102830284
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline
CID 102833199
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 102832900
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine
CID 106328072
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
CID 102830288
N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643619
5-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylaniline
CID 102833355
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 102831451
2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
CID 103411374
4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol
CID 106953702
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline
CID 102837817

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline (CID 107643706) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline is Cc1sc(CNc2c(F)c(F)cc(F)c2F)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline?
The InChIKey is XDLUZSLPVIRVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF4NS/c1-5-7(13)2-6(19-5)4-18-12-10(16)8(14)3-9(15)11(12)17/h2-3,18H,4H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline has a molecular weight of 354.17 g/mol, XLogP of 4.99, 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]-2,3,5,6-tetrafluoroaniline is sourced from PubChem (CID 107643706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).