4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline

C11H7Br2ClINS — CID 107632436

IUPAC4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline
SMILESClc1ccc(NCc2cc(Br)c(Br)s2)c(I)c1
InChIInChI=1S/C11H7Br2ClINS/c12-8-4-7(17-11(8)13)5-16-10-2-1-6(14)3-9(10)15/h1-4,16H,5H2
InChIKeyWWVYRUBUMQEWGF-UHFFFAOYSA-N
MW507.42 g/mol
LogP6.14
Rot. Bonds3

About 4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline

4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline (PubChem CID 107632436) has the molecular formula C11H7Br2ClINS and a molecular weight of 507.42 g/mol. Its IUPAC name is 4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline.

Molecular Properties

Compound Name4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline
PubChem CID107632436
Molecular FormulaC11H7Br2ClINS
Molecular Weight507.42 g/mol
Exact Mass504.74
IUPAC Name4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline
SMILESClc1ccc(NCc2cc(Br)c(Br)s2)c(I)c1
InChIInChI=1S/C11H7Br2ClINS/c12-8-4-7(17-11(8)13)5-16-10-2-1-6(14)3-9(10)15/h1-4,16H,5H2
InChIKeyWWVYRUBUMQEWGF-UHFFFAOYSA-N
XLogP6.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.42
LogP ≤ 56.14
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-[(5-chlorothiophen-2-yl)methyl]-2-iodoaniline
CID 107632198
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline
CID 102836448
N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline
CID 107631624
N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline
CID 114256939
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
CID 102830756
1-(4-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102831355
N-benzyl-4-chloro-2-iodoaniline
CID 71507320
3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102830389
2-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 102830020
4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
CID 102836936
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline
CID 107631467
N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline
CID 107632508

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline?
The IUPAC name of 4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline (CID 107632436) is 4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline.
What is the SMILES notation for 4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline?
The canonical SMILES for 4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline is Clc1ccc(NCc2cc(Br)c(Br)s2)c(I)c1.
What is the InChIKey of 4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline?
The InChIKey is WWVYRUBUMQEWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2ClINS/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 4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline?
4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline has a molecular weight of 507.42 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline is sourced from PubChem (CID 107632436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).