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

C10H8BrClF3N — CID 117112985

IUPAC1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine
SMILESNC1(c2c(F)c(F)c(Br)c(F)c2Cl)CCC1
InChIInChI=1S/C10H8BrClF3N/c11-5-8(14)6(12)4(7(13)9(5)15)10(16)2-1-3-10/h1-3,16H2
InChIKeyWEULYLSNTZLECY-UHFFFAOYSA-N
MW314.53 g/mol
LogP3.86
Rot. Bonds1

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

1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine (PubChem CID 117112985) has the molecular formula C10H8BrClF3N and a molecular weight of 314.53 g/mol. Its IUPAC name is 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine
PubChem CID117112985
Molecular FormulaC10H8BrClF3N
Molecular Weight314.53 g/mol
Exact Mass312.95
IUPAC Name1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine
SMILESNC1(c2c(F)c(F)c(Br)c(F)c2Cl)CCC1
InChIInChI=1S/C10H8BrClF3N/c11-5-8(14)6(12)4(7(13)9(5)15)10(16)2-1-3-10/h1-3,16H2
InChIKeyWEULYLSNTZLECY-UHFFFAOYSA-N
XLogP3.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.53
LogP ≤ 53.86
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 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine?
The IUPAC name of 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine (CID 117112985) is 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine.
What is the SMILES notation for 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine?
The canonical SMILES for 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine is NC1(c2c(F)c(F)c(Br)c(F)c2Cl)CCC1.
What is the InChIKey of 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine?
The InChIKey is WEULYLSNTZLECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF3N/c11-5-8(14)6(12)4(7(13)9(5)15)10(16)2-1-3-10/h1-3,16H2.
What are the key properties of 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine?
1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine has a molecular weight of 314.53 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclobutan-1-amine is sourced from PubChem (CID 117112985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).