4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline

C13H7BrCl2F3N — CID 107787508

IUPAC4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline
SMILESFc1cc(CNc2ccc(Br)c(Cl)c2Cl)cc(F)c1F
InChIInChI=1S/C13H7BrCl2F3N/c14-7-1-2-10(12(16)11(7)15)20-5-6-3-8(17)13(19)9(18)4-6/h1-4,20H,5H2
InChIKeyVMGIWELGMCITGO-UHFFFAOYSA-N
MW385.01 g/mol
LogP5.79
Rot. Bonds3

About 4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline

4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline (PubChem CID 107787508) has the molecular formula C13H7BrCl2F3N and a molecular weight of 385.01 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline
PubChem CID107787508
Molecular FormulaC13H7BrCl2F3N
Molecular Weight385.01 g/mol
Exact Mass382.91
IUPAC Name4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline
SMILESFc1cc(CNc2ccc(Br)c(Cl)c2Cl)cc(F)c1F
InChIInChI=1S/C13H7BrCl2F3N/c14-7-1-2-10(12(16)11(7)15)20-5-6-3-8(17)13(19)9(18)4-6/h1-4,20H,5H2
InChIKeyVMGIWELGMCITGO-UHFFFAOYSA-N
XLogP5.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.01
LogP ≤ 55.79
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

2-bromo-5-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 82761852
4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107788816
4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107788034
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107787441
4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 55199010
4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 107787631
6-chloro-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyridin-3-amine
CID 107266358
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-fluoroaniline
CID 81436139
4-[(4-bromo-2,3-dichloroanilino)methyl]benzamide
CID 104589264
4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 107789015
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline
CID 82761517

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline (CID 107787508) is 4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline is Fc1cc(CNc2ccc(Br)c(Cl)c2Cl)cc(F)c1F.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The InChIKey is VMGIWELGMCITGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2F3N/c14-7-1-2-10(12(16)11(7)15)20-5-6-3-8(17)13(19)9(18)4-6/h1-4,20H,5H2.
What are the key properties of 4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline?
4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline has a molecular weight of 385.01 g/mol, XLogP of 5.79, 3 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-[(3,4,5-trifluorophenyl)methyl]aniline is sourced from PubChem (CID 107787508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).