N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine

C15H22BrF2NO2 — CID 106942807

IUPACN-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
SMILESCCCNC(c1c(F)ccc(Br)c1F)C(OCC)OCC
InChIInChI=1S/C15H22BrF2NO2/c1-4-9-19-14(15(20-5-2)21-6-3)12-11(17)8-7-10(16)13(12)18/h7-8,14-15,19H,4-6,9H2,1-3H3
InChIKeyCLGPYPUMESSSFT-UHFFFAOYSA-N
MW366.25 g/mol
LogP4.17
Rot. Bonds9

About N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine

N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine (PubChem CID 106942807) has the molecular formula C15H22BrF2NO2 and a molecular weight of 366.25 g/mol. Its IUPAC name is N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
PubChem CID106942807
Molecular FormulaC15H22BrF2NO2
Molecular Weight366.25 g/mol
Exact Mass365.08
IUPAC NameN-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
SMILESCCCNC(c1c(F)ccc(Br)c1F)C(OCC)OCC
InChIInChI=1S/C15H22BrF2NO2/c1-4-9-19-14(15(20-5-2)21-6-3)12-11(17)8-7-10(16)13(12)18/h7-8,14-15,19H,4-6,9H2,1-3H3
InChIKeyCLGPYPUMESSSFT-UHFFFAOYSA-N
XLogP4.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine
CID 106943029
1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine
CID 106942803
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine
CID 106943041
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793
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
N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine
CID 106942561
1-(3-bromo-2,6-difluorophenyl)-2-ethoxypropan-1-amine
CID 106942519
1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 106942768
N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 106942372
1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine
CID 106762753
N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 106944775

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine (CID 106942807) is N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine is CCCNC(c1c(F)ccc(Br)c1F)C(OCC)OCC.
What is the InChIKey of N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine?
The InChIKey is CLGPYPUMESSSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2NO2/c1-4-9-19-14(15(20-5-2)21-6-3)12-11(17)8-7-10(16)13(12)18/h7-8,14-15,19H,4-6,9H2,1-3H3.
What are the key properties of N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine?
N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine has a molecular weight of 366.25 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine is sourced from PubChem (CID 106942807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).