1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine

C12H11BrF3N — CID 104995389

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine
SMILESC#CC(NCC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H11BrF3N/c1-3-11(17-4-2)9-7-8(12(14,15)16)5-6-10(9)13/h1,5-7,11,17H,4H2,2H3
InChIKeySYZCIZFHOWEFIQ-UHFFFAOYSA-N
MW306.13 g/mol
LogP3.75
Rot. Bonds3

About 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine

1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine (PubChem CID 104995389) has the molecular formula C12H11BrF3N and a molecular weight of 306.13 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine
PubChem CID104995389
Molecular FormulaC12H11BrF3N
Molecular Weight306.13 g/mol
Exact Mass305.00
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine
SMILESC#CC(NCC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H11BrF3N/c1-3-11(17-4-2)9-7-8(12(14,15)16)5-6-10(9)13/h1,5-7,11,17H,4H2,2H3
InChIKeySYZCIZFHOWEFIQ-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine
CID 104995612
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine
CID 115819252
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
CID 105037112
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethyl-3-methylpentan-1-amine
CID 115846100
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 114979431
1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 115811105
N-[[2-bromo-5-(trifluoromethyl)phenyl]-(2,3-dihydrofuran-5-yl)methyl]ethanamine
CID 102653732
1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
CID 167890837
1-[2-bromo-5-(trifluoromethyl)phenyl]-3-ethyl-N-methylpentan-1-amine
CID 105028352
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine
CID 105037197
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylpentan-1-amine
CID 115832928

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine (CID 104995389) is 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine is C#CC(NCC)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine?
The InChIKey is SYZCIZFHOWEFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N/c1-3-11(17-4-2)9-7-8(12(14,15)16)5-6-10(9)13/h1,5-7,11,17H,4H2,2H3.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine?
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine has a molecular weight of 306.13 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine is sourced from PubChem (CID 104995389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).