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

C17H18BrF2N — CID 102852685

IUPAC5-bromo-N-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline
SMILESCCc1ccc(C(CC)Nc2cc(Br)c(F)cc2F)cc1
InChIInChI=1S/C17H18BrF2N/c1-3-11-5-7-12(8-6-11)16(4-2)21-17-9-13(18)14(19)10-15(17)20/h5-10,16,21H,3-4H2,1-2H3
InChIKeyMUPPCOWNDQRMID-UHFFFAOYSA-N
MW354.24 g/mol
LogP5.85
Rot. Bonds5

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

5-bromo-N-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline (PubChem CID 102852685) has the molecular formula C17H18BrF2N and a molecular weight of 354.24 g/mol. Its IUPAC name is 5-bromo-N-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline
PubChem CID102852685
Molecular FormulaC17H18BrF2N
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name5-bromo-N-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline
SMILESCCc1ccc(C(CC)Nc2cc(Br)c(F)cc2F)cc1
InChIInChI=1S/C17H18BrF2N/c1-3-11-5-7-12(8-6-11)16(4-2)21-17-9-13(18)14(19)10-15(17)20/h5-10,16,21H,3-4H2,1-2H3
InChIKeyMUPPCOWNDQRMID-UHFFFAOYSA-N
XLogP5.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 55.85
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-bromophenyl)propyl]-2,4-difluoroaniline
CID 102853099
2,4-difluoro-N-[1-(4-fluorophenyl)propyl]aniline
CID 43095155
N-[1-(4-chlorophenyl)propyl]-2,4,5-trifluoroaniline
CID 63476825
4-[1-(4-bromo-2-fluoroanilino)propyl]phenol
CID 43192625
2-bromo-6-chloro-N-[1-(4-ethylphenyl)propyl]-4-fluoroaniline
CID 107610073
N-[1-(4-ethylphenyl)propyl]-3-fluoro-5-methylaniline
CID 79054688
2-chloro-N-[1-(4-ethylphenyl)propyl]-4,6-difluoroaniline
CID 83074821
3-bromo-N-[1-(4-ethylphenyl)propyl]-4-methylaniline
CID 63464250
5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline
CID 43555340
N-[1-(4-ethylphenyl)propyl]-2-methylaniline
CID 43309999
2,6-dichloro-N-[1-(4-ethylphenyl)propyl]-4-fluoroaniline
CID 83079259
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline (CID 102852685) is 5-bromo-N-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline is CCc1ccc(C(CC)Nc2cc(Br)c(F)cc2F)cc1.
What is the InChIKey of 5-bromo-N-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline?
The InChIKey is MUPPCOWNDQRMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N/c1-3-11-5-7-12(8-6-11)16(4-2)21-17-9-13(18)14(19)10-15(17)20/h5-10,16,21H,3-4H2,1-2H3.
What are the key properties of 5-bromo-N-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline?
5-bromo-N-[1-(4-ethylphenyl)propyl]-2,4-difluoroaniline has a molecular weight of 354.24 g/mol, XLogP of 5.85, 5 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-ethylphenyl)propyl]-2,4-difluoroaniline is sourced from PubChem (CID 102852685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).