1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine

C15H22BrF2NO — CID 106267109

IUPAC1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
SMILESCCCNC(COCCC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H22BrF2NO/c1-3-7-19-11(10-20-8-4-2)9-12-14(17)6-5-13(16)15(12)18/h5-6,11,19H,3-4,7-10H2,1-2H3
InChIKeyOIWJYHYFAOGVOK-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.06
Rot. Bonds9

About 1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine

1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine (PubChem CID 106267109) has the molecular formula C15H22BrF2NO and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
PubChem CID106267109
Molecular FormulaC15H22BrF2NO
Molecular Weight350.25 g/mol
Exact Mass349.09
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
SMILESCCCNC(COCCC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H22BrF2NO/c1-3-7-19-11(10-20-8-4-2)9-12-14(17)6-5-13(16)15(12)18/h5-6,11,19H,3-4,7-10H2,1-2H3
InChIKeyOIWJYHYFAOGVOK-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-bromo-2,6-difluorophenyl)-3-propoxypropan-2-yl]hydrazine
CID 106270835
1-(3-bromo-2,6-difluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 106267363
1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine
CID 106274055
1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 106267485
1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 62603016
1-(2,3-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 55094101
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 106267048
1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine
CID 106274256
1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 106268855
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-propylpentan-2-amine
CID 106268490
1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine
CID 106272992
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine
CID 106274146

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine (CID 106267109) is 1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine is CCCNC(COCCC)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine?
The InChIKey is OIWJYHYFAOGVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2NO/c1-3-7-19-11(10-20-8-4-2)9-12-14(17)6-5-13(16)15(12)18/h5-6,11,19H,3-4,7-10H2,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine?
1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine has a molecular weight of 350.25 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine is sourced from PubChem (CID 106267109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).