N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline

C13H9BrClFIN — CID 81436146

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
SMILESFc1cc(CNc2ccc(I)cc2Cl)ccc1Br
InChIInChI=1S/C13H9BrClFIN/c14-10-3-1-8(5-12(10)16)7-18-13-4-2-9(17)6-11(13)15/h1-6,18H,7H2
InChIKeyFCMMYXZHZVVRKT-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.46
Rot. Bonds3

About N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline

N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline (PubChem CID 81436146) has the molecular formula C13H9BrClFIN and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
PubChem CID81436146
Molecular FormulaC13H9BrClFIN
Molecular Weight440.48 g/mol
Exact Mass438.86
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
SMILESFc1cc(CNc2ccc(I)cc2Cl)ccc1Br
InChIInChI=1S/C13H9BrClFIN/c14-10-3-1-8(5-12(10)16)7-18-13-4-2-9(17)6-11(13)15/h1-6,18H,7H2
InChIKeyFCMMYXZHZVVRKT-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.46
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

4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid
CID 107607122
N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 81436731
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-fluoroaniline
CID 81436139
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline
CID 81431398
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline
CID 114258758
N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline
CID 114258545
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
CID 43788803
N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline
CID 114076429
2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline
CID 115523740
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 29079789
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-methylaniline
CID 81432615
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
CID 81432792

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline (CID 81436146) is N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline is Fc1cc(CNc2ccc(I)cc2Cl)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline?
The InChIKey is FCMMYXZHZVVRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFIN/c14-10-3-1-8(5-12(10)16)7-18-13-4-2-9(17)6-11(13)15/h1-6,18H,7H2.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline?
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline has a molecular weight of 440.48 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline is sourced from PubChem (CID 81436146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).