1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine

C15H22BrF2NO — CID 106943029

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine
SMILESCCCNC(c1c(F)ccc(Br)c1F)C(CC)OCC
InChIInChI=1S/C15H22BrF2NO/c1-4-9-19-15(12(5-2)20-6-3)13-11(17)8-7-10(16)14(13)18/h7-8,12,15,19H,4-6,9H2,1-3H3
InChIKeyNSWVCUIRTQXRPX-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.58
Rot. Bonds8

About 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine

1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine (PubChem CID 106943029) has the molecular formula C15H22BrF2NO and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine
PubChem CID106943029
Molecular FormulaC15H22BrF2NO
Molecular Weight350.25 g/mol
Exact Mass349.09
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine
SMILESCCCNC(c1c(F)ccc(Br)c1F)C(CC)OCC
InChIInChI=1S/C15H22BrF2NO/c1-4-9-19-15(12(5-2)20-6-3)13-11(17)8-7-10(16)14(13)18/h7-8,12,15,19H,4-6,9H2,1-3H3
InChIKeyNSWVCUIRTQXRPX-UHFFFAOYSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
CID 106942807
1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-N-ethylbutan-1-amine
CID 116717024
2-ethoxy-1-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
CID 116717243
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine
CID 106943041
1-(2,4-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine
CID 116717237
N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine
CID 106942561
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793
1-(3,4-difluorophenyl)-2-ethoxy-N-propylpentan-1-amine
CID 116718368
N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine
CID 106942553
1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine
CID 106942928
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-propylpentan-2-amine
CID 106268490
1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine
CID 106942803

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine (CID 106943029) is 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine is CCCNC(c1c(F)ccc(Br)c1F)C(CC)OCC.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine?
The InChIKey is NSWVCUIRTQXRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2NO/c1-4-9-19-15(12(5-2)20-6-3)13-11(17)8-7-10(16)14(13)18/h7-8,12,15,19H,4-6,9H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine?
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine has a molecular weight of 350.25 g/mol, XLogP of 4.58, 8 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)-2-ethoxy-N-propylbutan-1-amine is sourced from PubChem (CID 106943029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).