3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine

C11H13BrF3NO — CID 68595999

IUPAC3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H13BrF3NO/c1-16-5-2-6-17-10-7-8(11(13,14)15)3-4-9(10)12/h3-4,7,16H,2,5-6H2,1H3
InChIKeyMCKIBRFQFGFLDQ-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.46
Rot. Bonds5

About 3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine

3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine (PubChem CID 68595999) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine
PubChem CID68595999
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H13BrF3NO/c1-16-5-2-6-17-10-7-8(11(13,14)15)3-4-9(10)12/h3-4,7,16H,2,5-6H2,1H3
InChIKeyMCKIBRFQFGFLDQ-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)-1-propanamine
CID 2298401
N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 29080750
N-[3-(2-bromo-4-methylphenoxy)propyl]-2-propen-1-amine hydrochloride
CID 2922575
N-allyl-N-[3-(2-bromo-4-methylphenoxy)propyl]amine
CID 2297053
1-[2-bromo-5-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12641191
4-[4-Bromo-3-(2-methoxyethoxy)benzyl]piperidine
CID 59318289
4-[4-Bromo-3-(2-methoxyethoxy)benzyl]piperidine hydrochloride
CID 67000209
(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine
CID 137348199
3-(2-bromo-4-methylphenoxy)-N-methylpropan-1-amine
CID 2199627
N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2296990
N-[3-(2-bromo-4-methylphenoxy)propyl]butan-1-amine
CID 2298258
Ethanamine, N-methyl-2-[3-(trifluoromethyl)phenoxy]-
CID 2199959

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine?
The IUPAC name of 3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine (CID 68595999) is 3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine?
The canonical SMILES for 3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine is CNCCCOc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine?
The InChIKey is MCKIBRFQFGFLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c1-16-5-2-6-17-10-7-8(11(13,14)15)3-4-9(10)12/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine?
3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine has a molecular weight of 312.13 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 68595999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).