4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid

C26H25BBr2F2IN2O4- — CID 160700852

IUPAC4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid
SMILESCOc1cccc(F)c1-c1cc(Br)ccc1N.COc1cccc(F)c1B(O)O.Nc1ccc(Br)cc1I.[2H-]
InChIInChI=1S/C13H11BrFNO.C7H8BFO3.C6H5BrIN.H/c1-17-12-4-2-3-10(15)13(12)9-7-8(14)5-6-11(9)16;1-12-6-4-2-3-5(9)7(6)8(10)11;7-4-1-2-6(9)5(8)3-4;/h2-7H,16H2,1H3;2-4,10-11H,1H3;1-3H,9H2;/q;;;-1/i;;;1+1
InChIKeyRQPBJASLZSFNED-SGNQUONSSA-N
MW766.02 g/mol
LogP6.11
Rot. Bonds4

About 4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid

4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid (PubChem CID 160700852) has the molecular formula C26H25BBr2F2IN2O4- and a molecular weight of 766.02 g/mol. Its IUPAC name is 4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid.

Molecular Properties

Compound Name4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid
PubChem CID160700852
Molecular FormulaC26H25BBr2F2IN2O4-
Molecular Weight766.02 g/mol
Exact Mass763.94
IUPAC Name4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid
SMILESCOc1cccc(F)c1-c1cc(Br)ccc1N.COc1cccc(F)c1B(O)O.Nc1ccc(Br)cc1I.[2H-]
InChIInChI=1S/C13H11BrFNO.C7H8BFO3.C6H5BrIN.H/c1-17-12-4-2-3-10(15)13(12)9-7-8(14)5-6-11(9)16;1-12-6-4-2-3-5(9)7(6)8(10)11;7-4-1-2-6(9)5(8)3-4;/h2-7H,16H2,1H3;2-4,10-11H,1H3;1-3H,9H2;/q;;;-1/i;;;1+1
InChIKeyRQPBJASLZSFNED-SGNQUONSSA-N
XLogP6.11
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.02
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-fluoro-6-methoxyphenyl)boronic acid
CID 3294524
1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid
CID 162159634
difluoro-(2-fluoro-6-methoxyphenyl)borane
CID 165159856
(2-amino-5-bromophenyl)-(2-fluoro-3-methoxyphenyl)methanol
CID 82807801
1-fluoro-2-(2-fluorophenyl)-3-methoxybenzene
CID 46312197
N-(2-amino-4,6-dibromophenyl)-2-fluoro-6-methoxybenzamide
CID 65433208
2-(2,6-dimethoxyphenyl)-6-fluoroaniline
CID 107602899
N-(4-bromo-2-methylphenyl)-2-fluoro-6-methoxybenzamide
CID 65434983
7-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazol-2-amine
CID 90645217
4-chloro-2-(2-methoxy-6-methylsulfanylphenyl)aniline
CID 154720399
(5-bromo-2-fluorophenyl)-(2-fluoro-3-methoxyphenyl)methanol
CID 82805632
2-amino-N-(4-bromo-2-methylphenyl)-6-methoxybenzamide
CID 81410020

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid?
The IUPAC name of 4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid (CID 160700852) is 4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid.
What is the SMILES notation for 4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid?
The canonical SMILES for 4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid is COc1cccc(F)c1-c1cc(Br)ccc1N.COc1cccc(F)c1B(O)O.Nc1ccc(Br)cc1I.[2H-].
What is the InChIKey of 4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid?
The InChIKey is RQPBJASLZSFNED-SGNQUONSSA-N. The full InChI is InChI=1S/C13H11BrFNO.C7H8BFO3.C6H5BrIN.H/c1-17-12-4-2-3-10(15)13(12)9-7-8(14)5-6-11(9)16;1-12-6-4-2-3-5(9)7(6)8(10)11;7-4-1-2-6(9)5(8)3-4;/h2-7H,16H2,1H3;2-4,10-11H,1H3;1-3H,9H2;/q;;;-1/i;;;1+1.
What are the key properties of 4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid?
4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid has a molecular weight of 766.02 g/mol, XLogP of 6.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-fluoro-6-methoxyphenyl)aniline;4-bromo-2-iodoaniline;deuteride;(2-fluoro-6-methoxyphenyl)boronic acid is sourced from PubChem (CID 160700852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).