4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline

C15H13BrCl2FN — CID 107787553

IUPAC4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline
SMILESCCC(Nc1ccc(Br)c(Cl)c1Cl)c1cccc(F)c1
InChIInChI=1S/C15H13BrCl2FN/c1-2-12(9-4-3-5-10(19)8-9)20-13-7-6-11(16)14(17)15(13)18/h3-8,12,20H,2H2,1H3
InChIKeyBIUFHMRMELUAAQ-UHFFFAOYSA-N
MW377.08 g/mol
LogP6.46
Rot. Bonds4

About 4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline

4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline (PubChem CID 107787553) has the molecular formula C15H13BrCl2FN and a molecular weight of 377.08 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline
PubChem CID107787553
Molecular FormulaC15H13BrCl2FN
Molecular Weight377.08 g/mol
Exact Mass374.96
IUPAC Name4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline
SMILESCCC(Nc1ccc(Br)c(Cl)c1Cl)c1cccc(F)c1
InChIInChI=1S/C15H13BrCl2FN/c1-2-12(9-4-3-5-10(19)8-9)20-13-7-6-11(16)14(17)15(13)18/h3-8,12,20H,2H2,1H3
InChIKeyBIUFHMRMELUAAQ-UHFFFAOYSA-N
XLogP6.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.08
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871296
4-fluoro-N-[1-(3-fluorophenyl)propyl]-2-iodoaniline
CID 114871694
4-bromo-N-[1-(3-fluorophenyl)propyl]aniline
CID 114871024
2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol
CID 107788052
4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871222
N-[1-(3-fluorophenyl)propyl]-3-methylaniline
CID 114870935
3-ethyl-N-[1-(3-fluorophenyl)propyl]-1-methylpyrazol-4-amine
CID 102613275
4-bromo-2,3-dichloro-N-pentan-3-ylaniline
CID 107788059
(1R)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 93312415
4-bromo-2,3-dichloro-N-[1-(3,5-difluorophenyl)ethyl]aniline
CID 107787506
2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline
CID 43107792
2-ethoxy-N-[1-(3-fluorophenyl)propyl]-4-methylaniline
CID 114871410

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline (CID 107787553) is 4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline is CCC(Nc1ccc(Br)c(Cl)c1Cl)c1cccc(F)c1.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline?
The InChIKey is BIUFHMRMELUAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2FN/c1-2-12(9-4-3-5-10(19)8-9)20-13-7-6-11(16)14(17)15(13)18/h3-8,12,20H,2H2,1H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline?
4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline has a molecular weight of 377.08 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline is sourced from PubChem (CID 107787553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).