1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine

C15H23BrFNO — CID 62603016

IUPAC1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine
SMILESCCCNC(COCCC)Cc1ccc(Br)cc1F
InChIInChI=1S/C15H23BrFNO/c1-3-7-18-14(11-19-8-4-2)9-12-5-6-13(16)10-15(12)17/h5-6,10,14,18H,3-4,7-9,11H2,1-2H3
InChIKeyRSQMZQHGHGFDRO-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.93
Rot. Bonds9

About 1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine

1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine (PubChem CID 62603016) has the molecular formula C15H23BrFNO and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine
PubChem CID62603016
Molecular FormulaC15H23BrFNO
Molecular Weight332.26 g/mol
Exact Mass331.09
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine
SMILESCCCNC(COCCC)Cc1ccc(Br)cc1F
InChIInChI=1S/C15H23BrFNO/c1-3-7-18-14(11-19-8-4-2)9-12-5-6-13(16)10-15(12)17/h5-6,10,14,18H,3-4,7-9,11H2,1-2H3
InChIKeyRSQMZQHGHGFDRO-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.93
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

1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105131969
1-(4-bromo-2-fluorophenyl)-N-propylpropan-2-amine
CID 62601740
1-(2,3-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 55094101
1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 106267109
1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116661987
1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-propylbutan-2-amine
CID 64535624
1-(2-bromo-4-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105136340
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol
CID 62607672
3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 79093212
1-(5-bromo-2-fluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 63890254
1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine
CID 105137196
1-(4-bromo-2-fluorophenyl)-N-ethylnonan-2-amine
CID 115844761

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine (CID 62603016) is 1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine is CCCNC(COCCC)Cc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine?
The InChIKey is RSQMZQHGHGFDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO/c1-3-7-18-14(11-19-8-4-2)9-12-5-6-13(16)10-15(12)17/h5-6,10,14,18H,3-4,7-9,11H2,1-2H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine?
1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine has a molecular weight of 332.26 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine is sourced from PubChem (CID 62603016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).