3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine

C9H8BrClF3N — CID 115113375

IUPAC3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine
SMILESNCCCc1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C9H8BrClF3N/c10-5-4(2-1-3-15)7(12)9(14)6(11)8(5)13/h1-3,15H2
InChIKeyCKPJGOSSJAVQDP-UHFFFAOYSA-N
MW302.52 g/mol
LogP3.41
Rot. Bonds3

About 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine

3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine (PubChem CID 115113375) has the molecular formula C9H8BrClF3N and a molecular weight of 302.52 g/mol. Its IUPAC name is 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine
PubChem CID115113375
Molecular FormulaC9H8BrClF3N
Molecular Weight302.52 g/mol
Exact Mass300.95
IUPAC Name3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine
SMILESNCCCc1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C9H8BrClF3N/c10-5-4(2-1-3-15)7(12)9(14)6(11)8(5)13/h1-3,15H2
InChIKeyCKPJGOSSJAVQDP-UHFFFAOYSA-N
XLogP3.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.52
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine?
The IUPAC name of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine (CID 115113375) is 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine?
The canonical SMILES for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine is NCCCc1c(F)c(F)c(Cl)c(F)c1Br.
What is the InChIKey of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine?
The InChIKey is CKPJGOSSJAVQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3N/c10-5-4(2-1-3-15)7(12)9(14)6(11)8(5)13/h1-3,15H2.
What are the key properties of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine?
3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine has a molecular weight of 302.52 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 115113375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).