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

C14H12BrClFNO — CID 114842580

IUPAC4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2ccc(Cl)cc2F)ccc1Br
InChIInChI=1S/C14H12BrClFNO/c1-19-14-7-11(4-5-12(14)15)18-8-9-2-3-10(16)6-13(9)17/h2-7,18H,8H2,1H3
InChIKeyDCTRMOIFMOBOTB-UHFFFAOYSA-N
MW344.61 g/mol
LogP4.86
Rot. Bonds4

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

4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline (PubChem CID 114842580) has the molecular formula C14H12BrClFNO and a molecular weight of 344.61 g/mol. Its IUPAC name is 4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline
PubChem CID114842580
Molecular FormulaC14H12BrClFNO
Molecular Weight344.61 g/mol
Exact Mass342.98
IUPAC Name4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2ccc(Cl)cc2F)ccc1Br
InChIInChI=1S/C14H12BrClFNO/c1-19-14-7-11(4-5-12(14)15)18-8-9-2-3-10(16)6-13(9)17/h2-7,18H,8H2,1H3
InChIKeyDCTRMOIFMOBOTB-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 82868186
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
N-[(4-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 114841875
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline
CID 1378381
4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol
CID 103952983
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 43410818
N-[(2,4-dichlorophenyl)methyl]-3,4-dimethoxyaniline
CID 742591
4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 105022434
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
CID 82857510
2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol
CID 104775725
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841284

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline?
The IUPAC name of 4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline (CID 114842580) is 4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline is COc1cc(NCc2ccc(Cl)cc2F)ccc1Br.
What is the InChIKey of 4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline?
The InChIKey is DCTRMOIFMOBOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFNO/c1-19-14-7-11(4-5-12(14)15)18-8-9-2-3-10(16)6-13(9)17/h2-7,18H,8H2,1H3.
What are the key properties of 4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline?
4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline has a molecular weight of 344.61 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline is sourced from PubChem (CID 114842580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).