N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine

C14H19BrF3NO2 — CID 63047245

IUPACN-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H19BrF3NO2/c1-2-5-19-9-11-3-4-13(12(15)8-11)21-7-6-20-10-14(16,17)18/h3-4,8,19H,2,5-7,9-10H2,1H3
InChIKeyRPJCOGXPQXJIRY-UHFFFAOYSA-N
MW370.21 g/mol
LogP3.91
Rot. Bonds9

About N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine

N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 63047245) has the molecular formula C14H19BrF3NO2 and a molecular weight of 370.21 g/mol. Its IUPAC name is N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID63047245
Molecular FormulaC14H19BrF3NO2
Molecular Weight370.21 g/mol
Exact Mass369.06
IUPAC NameN-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H19BrF3NO2/c1-2-5-19-9-11-3-4-13(12(15)8-11)21-7-6-20-10-14(16,17)18/h3-4,8,19H,2,5-7,9-10H2,1H3
InChIKeyRPJCOGXPQXJIRY-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-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 103177715
N-[[3-bromo-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047070
N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732722
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
CID 55250050
N-[[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742281
N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
CID 106704541
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66473825
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450102
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 63044827

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine (CID 63047245) is N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCCOCC(F)(F)F)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is RPJCOGXPQXJIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO2/c1-2-5-19-9-11-3-4-13(12(15)8-11)21-7-6-20-10-14(16,17)18/h3-4,8,19H,2,5-7,9-10H2,1H3.
What are the key properties of N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine 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-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63047245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).