5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline

C15H13Br2F2N — CID 102853099

IUPAC5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline
SMILESCCC(Nc1cc(Br)c(F)cc1F)c1ccc(Br)cc1
InChIInChI=1S/C15H13Br2F2N/c1-2-14(9-3-5-10(16)6-4-9)20-15-7-11(17)12(18)8-13(15)19/h3-8,14,20H,2H2,1H3
InChIKeyMRWOUHVHJQTYKM-UHFFFAOYSA-N
MW405.08 g/mol
LogP6.05
Rot. Bonds4

About 5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline

5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline (PubChem CID 102853099) has the molecular formula C15H13Br2F2N and a molecular weight of 405.08 g/mol. Its IUPAC name is 5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline
PubChem CID102853099
Molecular FormulaC15H13Br2F2N
Molecular Weight405.08 g/mol
Exact Mass402.94
IUPAC Name5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline
SMILESCCC(Nc1cc(Br)c(F)cc1F)c1ccc(Br)cc1
InChIInChI=1S/C15H13Br2F2N/c1-2-14(9-3-5-10(16)6-4-9)20-15-7-11(17)12(18)8-13(15)19/h3-8,14,20H,2H2,1H3
InChIKeyMRWOUHVHJQTYKM-UHFFFAOYSA-N
XLogP6.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.08
LogP ≤ 56.05
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-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline
CID 102852685
4-[1-(4-bromo-2-fluoroanilino)propyl]phenol
CID 43192625
5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline
CID 43555340
N-[1-(4-chlorophenyl)propyl]-2,4,5-trifluoroaniline
CID 63476825
2,4-difluoro-N-[1-(4-fluorophenyl)propyl]aniline
CID 43095155
2-bromo-N-[1-(4-bromophenyl)propyl]-4-methylaniline
CID 43096177
N-[1-(4-bromophenyl)propyl]-2-chloro-4-fluoroaniline
CID 43150469
N-[1-(4-bromophenyl)propyl]-4-fluoroaniline
CID 43097882
N-[1-(4-bromophenyl)propyl]-4-methoxy-2-methylaniline
CID 63476866
N-[1-(4-bromophenyl)propyl]-2,5-dichloro-4-methylaniline
CID 104726445
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065
2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline
CID 82761260

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline (CID 102853099) is 5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline is CCC(Nc1cc(Br)c(F)cc1F)c1ccc(Br)cc1.
What is the InChIKey of 5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline?
The InChIKey is MRWOUHVHJQTYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2N/c1-2-14(9-3-5-10(16)6-4-9)20-15-7-11(17)12(18)8-13(15)19/h3-8,14,20H,2H2,1H3.
What are the key properties of 5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline?
5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline has a molecular weight of 405.08 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(4-bromophenyl)propyl]-2,4-difluoroaniline is sourced from PubChem (CID 102853099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).