2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline

C16H17BrClFN2 — CID 107610538

IUPAC2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline
SMILESCC(Nc1c(Cl)cc(F)cc1Br)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H17BrClFN2/c1-10(11-4-6-13(7-5-11)21(2)3)20-16-14(17)8-12(19)9-15(16)18/h4-10,20H,1-3H3
InChIKeyXQTWEVOPZBRZHV-UHFFFAOYSA-N
MW371.68 g/mol
LogP5.48
Rot. Bonds4

About 2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline

2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline (PubChem CID 107610538) has the molecular formula C16H17BrClFN2 and a molecular weight of 371.68 g/mol. Its IUPAC name is 2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline
PubChem CID107610538
Molecular FormulaC16H17BrClFN2
Molecular Weight371.68 g/mol
Exact Mass370.02
IUPAC Name2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline
SMILESCC(Nc1c(Cl)cc(F)cc1Br)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H17BrClFN2/c1-10(11-4-6-13(7-5-11)21(2)3)20-16-14(17)8-12(19)9-15(16)18/h4-10,20H,1-3H3
InChIKeyXQTWEVOPZBRZHV-UHFFFAOYSA-N
XLogP5.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.68
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-chloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-fluoroaniline
CID 107610390
4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile
CID 107610420
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,6-dichloro-4-fluoroaniline
CID 83076232
2-bromo-N-but-3-yn-2-yl-6-chloro-4-fluoroaniline
CID 107611249
2-bromo-6-chloro-4-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 107610244
2-bromo-6-chloro-N-(1,1-difluoropropan-2-yl)-4-fluoroaniline
CID 107610495
4-bromo-N-[1-(4-bromophenyl)ethyl]-2,6-dichloroaniline
CID 43126639
2-bromo-6-chloro-4-fluoro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 107610172
2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-5-methylphenol
CID 107610722
2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol
CID 107610158
2,6-dichloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-fluoroaniline
CID 83076291
2-bromo-6-chloro-N-(2,6-dimethylheptan-4-yl)-4-fluoroaniline
CID 107610149

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline?
The IUPAC name of 2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline (CID 107610538) is 2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline.
What is the SMILES notation for 2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline?
The canonical SMILES for 2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline is CC(Nc1c(Cl)cc(F)cc1Br)c1ccc(N(C)C)cc1.
What is the InChIKey of 2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline?
The InChIKey is XQTWEVOPZBRZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClFN2/c1-10(11-4-6-13(7-5-11)21(2)3)20-16-14(17)8-12(19)9-15(16)18/h4-10,20H,1-3H3.
What are the key properties of 2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline?
2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline has a molecular weight of 371.68 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline is sourced from PubChem (CID 107610538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).