3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine

C13H16BrF2NO — CID 79348135

IUPAC3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine
SMILESCCCNCC=Cc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H16BrF2NO/c1-2-7-17-8-3-4-10-9-11(14)5-6-12(10)18-13(15)16/h3-6,9,13,17H,2,7-8H2,1H3
InChIKeyJOSVYPAKZLYLSV-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.06
Rot. Bonds7

About 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine

3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine (PubChem CID 79348135) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine
PubChem CID79348135
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine
SMILESCCCNCC=Cc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H16BrF2NO/c1-2-7-17-8-3-4-10-9-11(14)5-6-12(10)18-13(15)16/h3-6,9,13,17H,2,7-8H2,1H3
InChIKeyJOSVYPAKZLYLSV-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine
CID 79347023
4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine
CID 76997310
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine
CID 79321875
3-(5-bromo-2-propoxyphenyl)prop-2-en-1-ol
CID 79334203
3-(5-bromo-2-propoxyphenyl)prop-2-enal
CID 79330486
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine
CID 79347354
2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79341999
(E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine
CID 103091541
3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-N-propylpropanamide
CID 61060548
5-bromo-2-heptan-4-yloxybenzaldehyde
CID 89176565
5-bromo-2-(difluoromethoxy)-N-methylbenzamide
CID 59703438

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine?
The IUPAC name of 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine (CID 79348135) is 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine.
What is the SMILES notation for 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine?
The canonical SMILES for 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine is CCCNCC=Cc1cc(Br)ccc1OC(F)F.
What is the InChIKey of 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine?
The InChIKey is JOSVYPAKZLYLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-2-7-17-8-3-4-10-9-11(14)5-6-12(10)18-13(15)16/h3-6,9,13,17H,2,7-8H2,1H3.
What are the key properties of 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine?
3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine has a molecular weight of 320.18 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine is sourced from PubChem (CID 79348135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).