N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline

C15H14BrClFNO2 — CID 81431398

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline
SMILESCOc1cc(Cl)c(NCc2ccc(Br)c(F)c2)cc1OC
InChIInChI=1S/C15H14BrClFNO2/c1-20-14-6-11(17)13(7-15(14)21-2)19-8-9-3-4-10(16)12(18)5-9/h3-7,19H,8H2,1-2H3
InChIKeyKYLGDGPNWJXQBU-UHFFFAOYSA-N
MW374.64 g/mol
LogP4.87
Rot. Bonds5

About N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline

N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline (PubChem CID 81431398) has the molecular formula C15H14BrClFNO2 and a molecular weight of 374.64 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline
PubChem CID81431398
Molecular FormulaC15H14BrClFNO2
Molecular Weight374.64 g/mol
Exact Mass372.99
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline
SMILESCOc1cc(Cl)c(NCc2ccc(Br)c(F)c2)cc1OC
InChIInChI=1S/C15H14BrClFNO2/c1-20-14-6-11(17)13(7-15(14)21-2)19-8-9-3-4-10(16)12(18)5-9/h3-7,19H,8H2,1-2H3
InChIKeyKYLGDGPNWJXQBU-UHFFFAOYSA-N
XLogP4.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 102852974
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline
CID 43233998
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 102853055
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-methylaniline
CID 81432615
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-fluoroaniline
CID 81436139
2-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylaniline
CID 82761157
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methoxyaniline
CID 83235721
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
CID 43231721
2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
CID 83004452

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline (CID 81431398) is N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline is COc1cc(Cl)c(NCc2ccc(Br)c(F)c2)cc1OC.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline?
The InChIKey is KYLGDGPNWJXQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNO2/c1-20-14-6-11(17)13(7-15(14)21-2)19-8-9-3-4-10(16)12(18)5-9/h3-7,19H,8H2,1-2H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline?
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline has a molecular weight of 374.64 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline is sourced from PubChem (CID 81431398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).