5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline

C15H12BrF4N — CID 102852987

IUPAC5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline
SMILESCc1cc(F)c(C(C)Nc2cc(Br)c(F)cc2F)cc1F
InChIInChI=1S/C15H12BrF4N/c1-7-3-12(18)9(4-11(7)17)8(2)21-15-5-10(16)13(19)6-14(15)20/h3-6,8,21H,1-2H3
InChIKeyBKBKAZLNNLNNRB-UHFFFAOYSA-N
MW362.16 g/mol
LogP5.49
Rot. Bonds3

About 5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline

5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline (PubChem CID 102852987) has the molecular formula C15H12BrF4N and a molecular weight of 362.16 g/mol. Its IUPAC name is 5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline
PubChem CID102852987
Molecular FormulaC15H12BrF4N
Molecular Weight362.16 g/mol
Exact Mass361.01
IUPAC Name5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline
SMILESCc1cc(F)c(C(C)Nc2cc(Br)c(F)cc2F)cc1F
InChIInChI=1S/C15H12BrF4N/c1-7-3-12(18)9(4-11(7)17)8(2)21-15-5-10(16)13(19)6-14(15)20/h3-6,8,21H,1-2H3
InChIKeyBKBKAZLNNLNNRB-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.16
LogP ≤ 55.49
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-4-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylaniline
CID 107591660
5-bromo-N-[1-(2-bromophenyl)ethyl]-4-fluoro-2-methylaniline
CID 107591358
2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol
CID 102852847
2-bromo-3-chloro-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]aniline
CID 103478414
5-bromo-N-[1-(2,6-difluorophenyl)ethyl]-2,4-difluoroaniline
CID 102852745
5-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-fluoro-2-methylaniline
CID 107591478
4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline
CID 107609450
5-bromo-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoroaniline
CID 82963196
5-bromo-N-(1,1-difluoropropan-2-yl)-4-fluoro-2-methylaniline
CID 107591486
5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 102852908
2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol
CID 107610013
4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 107609537

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline (CID 102852987) is 5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline is Cc1cc(F)c(C(C)Nc2cc(Br)c(F)cc2F)cc1F.
What is the InChIKey of 5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline?
The InChIKey is BKBKAZLNNLNNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF4N/c1-7-3-12(18)9(4-11(7)17)8(2)21-15-5-10(16)13(19)6-14(15)20/h3-6,8,21H,1-2H3.
What are the key properties of 5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline?
5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline has a molecular weight of 362.16 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2,4-difluoroaniline is sourced from PubChem (CID 102852987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).