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

C13H9BrF2IN — CID 81436731

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
SMILESFc1ccc(NCc2ccc(Br)c(F)c2)c(I)c1
InChIInChI=1S/C13H9BrF2IN/c14-10-3-1-8(5-11(10)16)7-18-13-4-2-9(15)6-12(13)17/h1-6,18H,7H2
InChIKeyOCQLYJMSUMSMCY-UHFFFAOYSA-N
MW424.03 g/mol
LogP4.94
Rot. Bonds3

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

N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline (PubChem CID 81436731) has the molecular formula C13H9BrF2IN and a molecular weight of 424.03 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
PubChem CID81436731
Molecular FormulaC13H9BrF2IN
Molecular Weight424.03 g/mol
Exact Mass422.89
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
SMILESFc1ccc(NCc2ccc(Br)c(F)c2)c(I)c1
InChIInChI=1S/C13H9BrF2IN/c14-10-3-1-8(5-11(10)16)7-18-13-4-2-9(15)6-12(13)17/h1-6,18H,7H2
InChIKeyOCQLYJMSUMSMCY-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.03
LogP ≤ 54.94
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-4-[(4-fluoro-2-iodoanilino)methyl]phenol
CID 79769373
N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768476
4-fluoro-2-iodo-N-[(4-iodophenyl)methyl]aniline
CID 79769495
4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-2-iodoaniline
CID 79768891
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
N-[(2-bromophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769241
4-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
CID 79769454
N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768652
1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine
CID 66094964
N-[(4-bromo-3-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 81436065
N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline
CID 114076366
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 29079789

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline (CID 81436731) is N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline is Fc1ccc(NCc2ccc(Br)c(F)c2)c(I)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline?
The InChIKey is OCQLYJMSUMSMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2IN/c14-10-3-1-8(5-11(10)16)7-18-13-4-2-9(15)6-12(13)17/h1-6,18H,7H2.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline?
N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline has a molecular weight of 424.03 g/mol, XLogP of 4.94, 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]-4-fluoro-2-iodoaniline is sourced from PubChem (CID 81436731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).