1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine

C15H17BrF3N — CID 105037112

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H17BrF3N/c1-3-5-6-7-14(20-4-2)12-10-11(15(17,18)19)8-9-13(12)16/h8-10,14,20H,4,6-7H2,1-2H3
InChIKeyVKQXJPWMMKIDNK-UHFFFAOYSA-N
MW348.21 g/mol
LogP4.92
Rot. Bonds5

About 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine

1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine (PubChem CID 105037112) has the molecular formula C15H17BrF3N and a molecular weight of 348.21 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
PubChem CID105037112
Molecular FormulaC15H17BrF3N
Molecular Weight348.21 g/mol
Exact Mass347.05
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H17BrF3N/c1-3-5-6-7-14(20-4-2)12-10-11(15(17,18)19)8-9-13(12)16/h8-10,14,20H,4,6-7H2,1-2H3
InChIKeyVKQXJPWMMKIDNK-UHFFFAOYSA-N
XLogP4.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 54.92
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-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine
CID 105037197
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine
CID 115819252
1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
CID 105037425
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
CID 105037417
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethyl-3-methylpentan-1-amine
CID 115846100
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine
CID 104995389
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 114979431
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylpentan-1-amine
CID 115832928
1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine
CID 107969050
1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037408
1-[2-bromo-5-(trifluoromethyl)phenyl]-3-ethyl-N-methylpentan-1-amine
CID 105028352
1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine
CID 115859283

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine (CID 105037112) is 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine is CC#CCCC(NCC)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine?
The InChIKey is VKQXJPWMMKIDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3N/c1-3-5-6-7-14(20-4-2)12-10-11(15(17,18)19)8-9-13(12)16/h8-10,14,20H,4,6-7H2,1-2H3.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine?
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine has a molecular weight of 348.21 g/mol, XLogP of 4.92, 5 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-ethylhex-4-yn-1-amine is sourced from PubChem (CID 105037112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).