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

C15H19BrF3N — CID 79190420

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)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/h5-6,8-9,14,20H,4,7H2,1-3H3
InChIKeyRKYUZZOBNDHUQA-UHFFFAOYSA-N
MW350.22 g/mol
LogP5.47
Rot. Bonds5

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

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine (PubChem CID 79190420) 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-2-en-1-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine
PubChem CID79190420
Molecular FormulaC15H19BrF3N
Molecular Weight350.22 g/mol
Exact Mass349.07
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)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/h5-6,8-9,14,20H,4,7H2,1-3H3
InChIKeyRKYUZZOBNDHUQA-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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]-N-ethyl-3-methylbut-2-en-1-amine
CID 79190197
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 63416304
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine
CID 79177611
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine
CID 107893458
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine
CID 66037329
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
ethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108846
1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine
CID 105000814
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 107332749
1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine
CID 106692487
N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 107332730

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine (CID 79190420) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine is CCCNC(C=C(C)C)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine?
The InChIKey is RKYUZZOBNDHUQA-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/h5-6,8-9,14,20H,4,7H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine has a molecular weight of 350.22 g/mol, XLogP of 5.47, 5 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-2-en-1-amine is sourced from PubChem (CID 79190420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).