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

C10H10BrClF3N — CID 117107366

IUPAC3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)butan-1-amine
SMILESCC(CCN)c1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C10H10BrClF3N/c1-4(2-3-16)5-6(11)9(14)7(12)10(15)8(5)13/h4H,2-3,16H2,1H3
InChIKeyROXZEKNYZBHXIR-UHFFFAOYSA-N
MW316.55 g/mol
LogP3.97
Rot. Bonds3

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

3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)butan-1-amine (PubChem CID 117107366) has the molecular formula C10H10BrClF3N and a molecular weight of 316.55 g/mol. Its IUPAC name is 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)butan-1-amine
PubChem CID117107366
Molecular FormulaC10H10BrClF3N
Molecular Weight316.55 g/mol
Exact Mass314.96
IUPAC Name3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)butan-1-amine
SMILESCC(CCN)c1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C10H10BrClF3N/c1-4(2-3-16)5-6(11)9(14)7(12)10(15)8(5)13/h4H,2-3,16H2,1H3
InChIKeyROXZEKNYZBHXIR-UHFFFAOYSA-N
XLogP3.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.55
LogP ≤ 53.97
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)butan-1-amine?
The IUPAC name of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)butan-1-amine (CID 117107366) is 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)butan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)butan-1-amine?
The canonical SMILES for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)butan-1-amine is CC(CCN)c1c(F)c(F)c(Cl)c(F)c1Br.
What is the InChIKey of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)butan-1-amine?
The InChIKey is ROXZEKNYZBHXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF3N/c1-4(2-3-16)5-6(11)9(14)7(12)10(15)8(5)13/h4H,2-3,16H2,1H3.
What are the key properties of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)butan-1-amine?
3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)butan-1-amine has a molecular weight of 316.55 g/mol, XLogP of 3.97, 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)butan-1-amine is sourced from PubChem (CID 117107366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).