1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine

C13H16BrF2N — CID 106941617

IUPAC1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine
SMILESCC1(C)CCC(N)(c2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C13H16BrF2N/c1-12(2)5-6-13(17,7-12)10-9(15)4-3-8(14)11(10)16/h3-4H,5-7,17H2,1-2H3
InChIKeyYARKKQWPWRAXLZ-UHFFFAOYSA-N
MW304.18 g/mol
LogP4.09
Rot. Bonds1

About 1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine

1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine (PubChem CID 106941617) has the molecular formula C13H16BrF2N and a molecular weight of 304.18 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine
PubChem CID106941617
Molecular FormulaC13H16BrF2N
Molecular Weight304.18 g/mol
Exact Mass303.04
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine
SMILESCC1(C)CCC(N)(c2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C13H16BrF2N/c1-12(2)5-6-13(17,7-12)10-9(15)4-3-8(14)11(10)16/h3-4H,5-7,17H2,1-2H3
InChIKeyYARKKQWPWRAXLZ-UHFFFAOYSA-N
XLogP4.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine (CID 106941617) is 1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine is CC1(C)CCC(N)(c2c(F)ccc(Br)c2F)C1.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine?
The InChIKey is YARKKQWPWRAXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2N/c1-12(2)5-6-13(17,7-12)10-9(15)4-3-8(14)11(10)16/h3-4H,5-7,17H2,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine?
1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine has a molecular weight of 304.18 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine is sourced from PubChem (CID 106941617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).