1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine

C14H19BrF3NO2 — CID 103207950

IUPAC1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCCCOc1ccc(C(COCC(F)(F)F)NC)cc1Br
InChIInChI=1S/C14H19BrF3NO2/c1-3-6-21-13-5-4-10(7-11(13)15)12(19-2)8-20-9-14(16,17)18/h4-5,7,12,19H,3,6,8-9H2,1-2H3
InChIKeyINXLLODTGQHVHB-UHFFFAOYSA-N
MW370.21 g/mol
LogP4.08
Rot. Bonds8

About 1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine

1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 103207950) has the molecular formula C14H19BrF3NO2 and a molecular weight of 370.21 g/mol. Its IUPAC name is 1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID103207950
Molecular FormulaC14H19BrF3NO2
Molecular Weight370.21 g/mol
Exact Mass369.06
IUPAC Name1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCCCOc1ccc(C(COCC(F)(F)F)NC)cc1Br
InChIInChI=1S/C14H19BrF3NO2/c1-3-6-21-13-5-4-10(7-11(13)15)12(19-2)8-20-9-14(16,17)18/h4-5,7,12,19H,3,6,8-9H2,1-2H3
InChIKeyINXLLODTGQHVHB-UHFFFAOYSA-N
XLogP4.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207350
N-methyl-1-(6-methyl-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103215250
N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine
CID 104658111
1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 104657853
1-[3-bromo-4-(2-propoxyethoxy)phenyl]-N-methylethanamine
CID 55233854
(3-bromo-4-propoxyphenyl)-(4-fluorophenyl)methanol
CID 104661170
1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
CID 104658048
1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-propoxyethanamine
CID 62797505
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine
CID 104658095
1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
CID 113438088

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine (CID 103207950) is 1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine is CCCOc1ccc(C(COCC(F)(F)F)NC)cc1Br.
What is the InChIKey of 1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is INXLLODTGQHVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO2/c1-3-6-21-13-5-4-10(7-11(13)15)12(19-2)8-20-9-14(16,17)18/h4-5,7,12,19H,3,6,8-9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine?
1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 370.21 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 103207950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).