N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine

C14H19BrF3NO2 — CID 115513226

IUPACN-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Br)c1OCCCC(F)(F)F
InChIInChI=1S/C14H19BrF3NO2/c1-20-9-7-19-10-11-4-2-5-12(15)13(11)21-8-3-6-14(16,17)18/h2,4-5,19H,3,6-10H2,1H3
InChIKeyOLVGSQNURBRCJT-UHFFFAOYSA-N
MW370.21 g/mol
LogP3.91
Rot. Bonds9

About N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 115513226) has the molecular formula C14H19BrF3NO2 and a molecular weight of 370.21 g/mol. Its IUPAC name is N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID115513226
Molecular FormulaC14H19BrF3NO2
Molecular Weight370.21 g/mol
Exact Mass369.06
IUPAC NameN-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Br)c1OCCCC(F)(F)F
InChIInChI=1S/C14H19BrF3NO2/c1-20-9-7-19-10-11-4-2-5-12(15)13(11)21-8-3-6-14(16,17)18/h2,4-5,19H,3,6-10H2,1H3
InChIKeyOLVGSQNURBRCJT-UHFFFAOYSA-N
XLogP3.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-2-(2-ethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 55219306
N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060490
N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954964
N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 64553120
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]cyclopropanamine
CID 115513176
N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 63059055
2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 55147795
3-(2,6-dibromophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62599508
N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060308
N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63059944
N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058523
N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 114019833

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine (CID 115513226) is N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(Br)c1OCCCC(F)(F)F.
What is the InChIKey of N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is OLVGSQNURBRCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO2/c1-20-9-7-19-10-11-4-2-5-12(15)13(11)21-8-3-6-14(16,17)18/h2,4-5,19H,3,6-10H2,1H3.
What are the key properties of N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 370.21 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 115513226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).