1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine

C15H19BrF3N — CID 79177611

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C15H19BrF3N/c1-4-7-20-14(8-10(2)3)12-6-5-11(16)9-13(12)15(17,18)19/h5-6,9,14,20H,2,4,7-8H2,1,3H3
InChIKeyNBJJSZGSQBVHRG-UHFFFAOYSA-N
MW350.22 g/mol
LogP5.47
Rot. Bonds6

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine (PubChem CID 79177611) has the molecular formula C15H19BrF3N and a molecular weight of 350.22 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine
PubChem CID79177611
Molecular FormulaC15H19BrF3N
Molecular Weight350.22 g/mol
Exact Mass349.07
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C15H19BrF3N/c1-4-7-20-14(8-10(2)3)12-6-5-11(16)9-13(12)15(17,18)19/h5-6,9,14,20H,2,4,7-8H2,1,3H3
InChIKeyNBJJSZGSQBVHRG-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.22
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine
CID 66037329
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 63416304
1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105003992
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine
CID 79190420
1-(4-bromo-2-fluorophenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 114906796
1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105004229
1-(4-bromo-2-methylphenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 105039445
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine
CID 107893458
1-(4-bromo-2-chlorophenyl)-N-ethyl-3-methylbut-3-en-1-amine
CID 105003781
3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79178039
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine
CID 79190197
1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105004182

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine (CID 79177611) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine is C=C(C)CC(NCCC)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine?
The InChIKey is NBJJSZGSQBVHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3N/c1-4-7-20-14(8-10(2)3)12-6-5-11(16)9-13(12)15(17,18)19/h5-6,9,14,20H,2,4,7-8H2,1,3H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine has a molecular weight of 350.22 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine is sourced from PubChem (CID 79177611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).