N-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine

C15H21BrFN — CID 114229572

IUPACN-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine
SMILESCCCNCC1C(c2cc(Br)ccc2F)C1(C)C
InChIInChI=1S/C15H21BrFN/c1-4-7-18-9-12-14(15(12,2)3)11-8-10(16)5-6-13(11)17/h5-6,8,12,14,18H,4,7,9H2,1-3H3
InChIKeyNYOFDQMNKADHII-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.33
Rot. Bonds5

About N-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine

N-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine (PubChem CID 114229572) has the molecular formula C15H21BrFN and a molecular weight of 314.24 g/mol. Its IUPAC name is N-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine
PubChem CID114229572
Molecular FormulaC15H21BrFN
Molecular Weight314.24 g/mol
Exact Mass313.08
IUPAC NameN-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine
SMILESCCCNCC1C(c2cc(Br)ccc2F)C1(C)C
InChIInChI=1S/C15H21BrFN/c1-4-7-18-9-12-14(15(12,2)3)11-8-10(16)5-6-13(11)17/h5-6,8,12,14,18H,4,7,9H2,1-3H3
InChIKeyNYOFDQMNKADHII-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine (CID 114229572) is N-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine is CCCNCC1C(c2cc(Br)ccc2F)C1(C)C.
What is the InChIKey of N-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine?
The InChIKey is NYOFDQMNKADHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN/c1-4-7-18-9-12-14(15(12,2)3)11-8-10(16)5-6-13(11)17/h5-6,8,12,14,18H,4,7,9H2,1-3H3.
What are the key properties of N-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine?
N-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine has a molecular weight of 314.24 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-bromo-2-fluorophenyl)-2,2-dimethylcyclopropyl]methyl]propan-1-amine is sourced from PubChem (CID 114229572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).