4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline

C14H11BrF3N — CID 107609530

IUPAC4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
SMILESCc1cc(F)ccc1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C14H11BrF3N/c1-8-4-10(16)3-2-9(8)7-19-14-6-12(17)11(15)5-13(14)18/h2-6,19H,7H2,1H3
InChIKeyPBGXZZJGIHAOOE-UHFFFAOYSA-N
MW330.15 g/mol
LogP4.79
Rot. Bonds3

About 4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline

4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline (PubChem CID 107609530) has the molecular formula C14H11BrF3N and a molecular weight of 330.15 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
PubChem CID107609530
Molecular FormulaC14H11BrF3N
Molecular Weight330.15 g/mol
Exact Mass329.00
IUPAC Name4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
SMILESCc1cc(F)ccc1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C14H11BrF3N/c1-8-4-10(16)3-2-9(8)7-19-14-6-12(17)11(15)5-13(14)18/h2-6,19H,7H2,1H3
InChIKeyPBGXZZJGIHAOOE-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(2,5-difluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591672
N-[(4-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 62125415
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 28532250
4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-2-iodoaniline
CID 79768402
N-[(2-bromo-4-fluorophenyl)methyl]-2-methylaniline
CID 28585998
4-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107610996
2-bromo-6-chloro-4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107610276
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
CID 103271230
4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609950
4-bromo-N-[(3,5-difluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 105403343
3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63432667
N-(4-bromo-2,5-difluorophenyl)-2-(2,4-difluorophenyl)acetamide
CID 103842501

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline (CID 107609530) is 4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline is Cc1cc(F)ccc1CNc1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
The InChIKey is PBGXZZJGIHAOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N/c1-8-4-10(16)3-2-9(8)7-19-14-6-12(17)11(15)5-13(14)18/h2-6,19H,7H2,1H3.
What are the key properties of 4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline has a molecular weight of 330.15 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline is sourced from PubChem (CID 107609530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).