2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine

C9H8BrClF3N — CID 117111945

IUPAC2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine
SMILESCC(C)(N)c1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C9H8BrClF3N/c1-9(2,15)3-4(10)7(13)5(11)8(14)6(3)12/h15H2,1-2H3
InChIKeyCBDJUMOFIXTDSL-UHFFFAOYSA-N
MW302.52 g/mol
LogP3.71
Rot. Bonds1

About 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine

2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine (PubChem CID 117111945) has the molecular formula C9H8BrClF3N and a molecular weight of 302.52 g/mol. Its IUPAC name is 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine.

Molecular Properties

Compound Name2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine
PubChem CID117111945
Molecular FormulaC9H8BrClF3N
Molecular Weight302.52 g/mol
Exact Mass300.95
IUPAC Name2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine
SMILESCC(C)(N)c1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C9H8BrClF3N/c1-9(2,15)3-4(10)7(13)5(11)8(14)6(3)12/h15H2,1-2H3
InChIKeyCBDJUMOFIXTDSL-UHFFFAOYSA-N
XLogP3.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Bromo-4-chloro-3-fluorophenyl)methyl]cyclopropan-1-amine
CID 117446804
2-(2-Bromo-6-chlorophenyl)propan-2-amine
CID 117374734
1-(2-Bromo-4-fluorophenyl)-2-(4-chlorophenyl)propan-2-amine
CID 55186200
1-(2-Bromo-5-fluorophenyl)-2-(4-chlorophenyl)propan-2-amine
CID 63408357
1-(2-Bromophenyl)-1-(4-chloro-2-fluorophenyl)ethanamine
CID 80200017
1-(2-Bromo-3-fluorophenyl)-2-(4-chlorophenyl)propan-2-amine
CID 81512912
2-(6-Bromo-3-chloro-2-fluorophenyl)propan-2-amine
CID 83410028
1-(2-Bromo-4-chloro-6-fluorophenyl)ethanamine
CID 84804298
1-(2-Bromo-4-chloro-6-fluorophenyl)cyclopropan-1-amine
CID 84807442
2-(5-Bromo-4-chloro-2-fluorophenyl)propan-2-amine
CID 84807957
2-(2-Bromo-4-chloro-6-fluorophenyl)propan-2-amine
CID 84807959
1-(2-Bromo-4-chloro-6-fluorophenyl)-2-methylpropan-2-amine
CID 84811987

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine?
The IUPAC name of 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine (CID 117111945) is 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine.
What is the SMILES notation for 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine?
The canonical SMILES for 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine is CC(C)(N)c1c(F)c(F)c(Cl)c(F)c1Br.
What is the InChIKey of 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine?
The InChIKey is CBDJUMOFIXTDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3N/c1-9(2,15)3-4(10)7(13)5(11)8(14)6(3)12/h15H2,1-2H3.
What are the key properties of 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine?
2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine has a molecular weight of 302.52 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-2-amine is sourced from PubChem (CID 117111945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).