1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine

C16H21BrF3N — CID 104986677

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine
SMILESC=CCCCC(NCCC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H21BrF3N/c1-3-5-6-7-15(21-10-4-2)12-8-9-14(17)13(11-12)16(18,19)20/h3,8-9,11,15,21H,1,4-7,10H2,2H3
InChIKeyJZBGCVKXQWWDGY-UHFFFAOYSA-N
MW364.25 g/mol
LogP5.86
Rot. Bonds8

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine

1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine (PubChem CID 104986677) has the molecular formula C16H21BrF3N and a molecular weight of 364.25 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine
PubChem CID104986677
Molecular FormulaC16H21BrF3N
Molecular Weight364.25 g/mol
Exact Mass363.08
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine
SMILESC=CCCCC(NCCC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H21BrF3N/c1-3-5-6-7-15(21-10-4-2)12-8-9-14(17)13(11-12)16(18,19)20/h3,8-9,11,15,21H,1,4-7,10H2,2H3
InChIKeyJZBGCVKXQWWDGY-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.25
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylpentan-1-amine
CID 115832612
1-(3-bromo-4-fluorophenyl)-N-propylhex-5-en-1-amine
CID 82801652
1-(4-bromo-3-fluorophenyl)-N-propyloct-7-en-1-amine
CID 107011673
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine
CID 115833562
1-(4-tert-butylphenyl)-N-propylhex-5-en-1-amine
CID 104986877
1-(2-bromo-5-methoxyphenyl)-N-propylhex-5-en-1-amine
CID 105153151
1-(4-bromo-3-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 104992611
1-(4-bromo-3-methylphenyl)-N-methylhex-5-en-1-amine
CID 104986986
1-(3-bromo-4-methylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024259
1-(5-bromofuran-2-yl)-N-propylhex-5-en-1-amine
CID 104986700
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
CID 105037417
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-propylhex-5-en-1-amine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine (CID 104986677) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine is C=CCCCC(NCCC)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine?
The InChIKey is JZBGCVKXQWWDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3N/c1-3-5-6-7-15(21-10-4-2)12-8-9-14(17)13(11-12)16(18,19)20/h3,8-9,11,15,21H,1,4-7,10H2,2H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine has a molecular weight of 364.25 g/mol, XLogP of 5.86, 8 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-propylhex-5-en-1-amine is sourced from PubChem (CID 104986677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).