N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline

C11H7BrClFINS — CID 102836448

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline
SMILESFc1ccc(NCc2cc(Br)c(Cl)s2)c(I)c1
InChIInChI=1S/C11H7BrClFINS/c12-8-4-7(17-11(8)13)5-16-10-2-1-6(14)3-9(10)15/h1-4,16H,5H2
InChIKeyQBTITEGTHZIBMI-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.52
Rot. Bonds3

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline (PubChem CID 102836448) has the molecular formula C11H7BrClFINS and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline
PubChem CID102836448
Molecular FormulaC11H7BrClFINS
Molecular Weight446.51 g/mol
Exact Mass444.82
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline
SMILESFc1ccc(NCc2cc(Br)c(Cl)s2)c(I)c1
InChIInChI=1S/C11H7BrClFINS/c12-8-4-7(17-11(8)13)5-16-10-2-1-6(14)3-9(10)15/h1-4,16H,5H2
InChIKeyQBTITEGTHZIBMI-UHFFFAOYSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline
CID 107632436
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
CID 102830756
N-[(2-bromophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769241
N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769585
4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
CID 102836173
N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 81436731
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline
CID 107572582
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-fluoroaniline
CID 28938849
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-1-amine
CID 102830047
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]aniline
CID 102829948
2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol
CID 79769373
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline
CID 114262713

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline (CID 102836448) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline is Fc1ccc(NCc2cc(Br)c(Cl)s2)c(I)c1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline?
The InChIKey is QBTITEGTHZIBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClFINS/c12-8-4-7(17-11(8)13)5-16-10-2-1-6(14)3-9(10)15/h1-4,16H,5H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline has a molecular weight of 446.51 g/mol, XLogP of 5.52, 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-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline is sourced from PubChem (CID 102836448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).