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

C9H6BrClF3N — CID 117112468

IUPAC1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine
SMILESNC1(c2c(F)c(F)c(Br)c(F)c2Cl)CC1
InChIInChI=1S/C9H6BrClF3N/c10-4-7(13)5(11)3(6(12)8(4)14)9(15)1-2-9/h1-2,15H2
InChIKeyBKUIUAZJNZBRBA-UHFFFAOYSA-N
MW300.50 g/mol
LogP3.47
Rot. Bonds1

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

1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine (PubChem CID 117112468) has the molecular formula C9H6BrClF3N and a molecular weight of 300.50 g/mol. Its IUPAC name is 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine
PubChem CID117112468
Molecular FormulaC9H6BrClF3N
Molecular Weight300.50 g/mol
Exact Mass298.93
IUPAC Name1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine
SMILESNC1(c2c(F)c(F)c(Br)c(F)c2Cl)CC1
InChIInChI=1S/C9H6BrClF3N/c10-4-7(13)5(11)3(6(12)8(4)14)9(15)1-2-9/h1-2,15H2
InChIKeyBKUIUAZJNZBRBA-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.50
LogP ≤ 53.47
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)cyclopropan-1-amine?
The IUPAC name of 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine (CID 117112468) is 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine.
What is the SMILES notation for 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine?
The canonical SMILES for 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine is NC1(c2c(F)c(F)c(Br)c(F)c2Cl)CC1.
What is the InChIKey of 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine?
The InChIKey is BKUIUAZJNZBRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF3N/c10-4-7(13)5(11)3(6(12)8(4)14)9(15)1-2-9/h1-2,15H2.
What are the key properties of 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine?
1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclopropan-1-amine has a molecular weight of 300.50 g/mol, XLogP of 3.47, 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)cyclopropan-1-amine is sourced from PubChem (CID 117112468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).