1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine

C13H13BrF3N — CID 115859577

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine
SMILESC#CCCC(NC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3N/c1-3-4-5-12(18-2)9-6-7-11(14)10(8-9)13(15,16)17/h1,6-8,12,18H,4-5H2,2H3
InChIKeyZNQDXPMEEOZMTE-UHFFFAOYSA-N
MW320.15 g/mol
LogP4.14
Rot. Bonds4

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine

1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine (PubChem CID 115859577) has the molecular formula C13H13BrF3N and a molecular weight of 320.15 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine
PubChem CID115859577
Molecular FormulaC13H13BrF3N
Molecular Weight320.15 g/mol
Exact Mass319.02
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine
SMILESC#CCCC(NC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3N/c1-3-4-5-12(18-2)9-6-7-11(14)10(8-9)13(15,16)17/h1,6-8,12,18H,4-5H2,2H3
InChIKeyZNQDXPMEEOZMTE-UHFFFAOYSA-N
XLogP4.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 54.14
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-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
CID 105006170
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine
CID 63642769
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyclopentyl-N-methylethanamine
CID 115847452
N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine
CID 112749243
2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine
CID 115847988
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
CID 105037417
1-(2,5-dibromophenyl)-N-methylpent-4-yn-1-amine
CID 115859658
1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine
CID 105017562
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylpentan-1-amine
CID 115832612
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine
CID 115833562
1-(4-iodophenyl)-N-methylpent-4-yn-1-amine
CID 115859296
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropyl-N-ethylpropan-1-amine
CID 104995067

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine (CID 115859577) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine is C#CCCC(NC)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine?
The InChIKey is ZNQDXPMEEOZMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N/c1-3-4-5-12(18-2)9-6-7-11(14)10(8-9)13(15,16)17/h1,6-8,12,18H,4-5H2,2H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine has a molecular weight of 320.15 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine is sourced from PubChem (CID 115859577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).