N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline

C15H14BrClFNO2 — CID 1378381

IUPACN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline
SMILESCOc1cc(OC)c(CNc2ccc(F)c(Cl)c2)cc1Br
InChIInChI=1S/C15H14BrClFNO2/c1-20-14-7-15(21-2)11(16)5-9(14)8-19-10-3-4-13(18)12(17)6-10/h3-7,19H,8H2,1-2H3
InChIKeyMTBNBIWDBVZDGC-UHFFFAOYSA-N
MW374.64 g/mol
LogP4.87
Rot. Bonds5

About N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline

N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline (PubChem CID 1378381) has the molecular formula C15H14BrClFNO2 and a molecular weight of 374.64 g/mol. Its IUPAC name is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline
PubChem CID1378381
Molecular FormulaC15H14BrClFNO2
Molecular Weight374.64 g/mol
Exact Mass372.99
IUPAC NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline
SMILESCOc1cc(OC)c(CNc2ccc(F)c(Cl)c2)cc1Br
InChIInChI=1S/C15H14BrClFNO2/c1-20-14-7-15(21-2)11(16)5-9(14)8-19-10-3-4-13(18)12(17)6-10/h3-7,19H,8H2,1-2H3
InChIKeyMTBNBIWDBVZDGC-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

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Related Compounds

4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline
CID 114842580
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973
3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 66541958
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
CID 66542973
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 82868186
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline
CID 3424882
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 1378416
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 43410818
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid
CID 17367909
2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol
CID 104775725
N-[(2,5-dichlorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 65315852

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline?
The IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline (CID 1378381) is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline.
What is the SMILES notation for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline?
The canonical SMILES for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline is COc1cc(OC)c(CNc2ccc(F)c(Cl)c2)cc1Br.
What is the InChIKey of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline?
The InChIKey is MTBNBIWDBVZDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNO2/c1-20-14-7-15(21-2)11(16)5-9(14)8-19-10-3-4-13(18)12(17)6-10/h3-7,19H,8H2,1-2H3.
What are the key properties of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline?
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline 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-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline is sourced from PubChem (CID 1378381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).