1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine

C14H15BrF3N — CID 115819252

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine
SMILESCC#CCC(NCC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C14H15BrF3N/c1-3-5-6-13(19-4-2)11-9-10(14(16,17)18)7-8-12(11)15/h7-9,13,19H,4,6H2,1-2H3
InChIKeyGWBUVJPHDNOWSK-UHFFFAOYSA-N
MW334.18 g/mol
LogP4.53
Rot. Bonds4

About 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine

1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine (PubChem CID 115819252) has the molecular formula C14H15BrF3N and a molecular weight of 334.18 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine
PubChem CID115819252
Molecular FormulaC14H15BrF3N
Molecular Weight334.18 g/mol
Exact Mass333.03
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine
SMILESCC#CCC(NCC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C14H15BrF3N/c1-3-5-6-13(19-4-2)11-9-10(14(16,17)18)7-8-12(11)15/h7-9,13,19H,4,6H2,1-2H3
InChIKeyGWBUVJPHDNOWSK-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 54.53
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-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-propylhex-4-yn-1-amine
CID 105037197
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-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
CID 105037425
1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 114977656
1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine
CID 115819466
1-[2-bromo-5-(trifluoromethyl)phenyl]-3-ethyl-N-methylpentan-1-amine
CID 105028352
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylpentan-1-amine
CID 115832928
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
CID 105037417
1-(3-bromo-5-fluorophenyl)-N-ethylpent-3-yn-1-amine
CID 66425049

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine (CID 115819252) is 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine is CC#CCC(NCC)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine?
The InChIKey is GWBUVJPHDNOWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N/c1-3-5-6-13(19-4-2)11-9-10(14(16,17)18)7-8-12(11)15/h7-9,13,19H,4,6H2,1-2H3.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine?
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine has a molecular weight of 334.18 g/mol, XLogP of 4.53, 4 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-ethylpent-3-yn-1-amine is sourced from PubChem (CID 115819252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).