2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline

C13H10BrClIN — CID 114258893

IUPAC2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline
SMILESClc1cccc(CNc2cc(I)ccc2Br)c1
InChIInChI=1S/C13H10BrClIN/c14-12-5-4-11(16)7-13(12)17-8-9-2-1-3-10(15)6-9/h1-7,17H,8H2
InChIKeyCKFOOSPXXQLUFR-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.32
Rot. Bonds3

About 2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline

2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline (PubChem CID 114258893) has the molecular formula C13H10BrClIN and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline
PubChem CID114258893
Molecular FormulaC13H10BrClIN
Molecular Weight422.49 g/mol
Exact Mass420.87
IUPAC Name2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline
SMILESClc1cccc(CNc2cc(I)ccc2Br)c1
InChIInChI=1S/C13H10BrClIN/c14-12-5-4-11(16)7-13(12)17-8-9-2-1-3-10(15)6-9/h1-7,17H,8H2
InChIKeyCKFOOSPXXQLUFR-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline
CID 114258758
N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline
CID 114258545
5-bromo-6-[(3-chlorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43230508
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
2-bromo-5-iodo-N-(2-phenylethyl)aniline
CID 114258923
2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline
CID 81270333
4-bromo-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 65436509
3-[(2-chloro-5-iodoanilino)methyl]phenol
CID 114258558
2-bromo-N-[(3-bromophenyl)methyl]-5-methylaniline
CID 82762195
1-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]-4-iodobenzene
CID 114026446
2-bromo-N-ethyl-5-iodoaniline
CID 130498441
N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline
CID 114076429

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline?
The IUPAC name of 2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline (CID 114258893) is 2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline.
What is the SMILES notation for 2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline?
The canonical SMILES for 2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline is Clc1cccc(CNc2cc(I)ccc2Br)c1.
What is the InChIKey of 2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline?
The InChIKey is CKFOOSPXXQLUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClIN/c14-12-5-4-11(16)7-13(12)17-8-9-2-1-3-10(15)6-9/h1-7,17H,8H2.
What are the key properties of 2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline?
2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline has a molecular weight of 422.49 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline is sourced from PubChem (CID 114258893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).