1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine

C16H21BrF3N — CID 66037329

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine
SMILESC=C(CC)CC(NCCC)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C16H21BrF3N/c1-4-8-21-15(9-11(3)5-2)13-7-6-12(17)10-14(13)16(18,19)20/h6-7,10,15,21H,3-5,8-9H2,1-2H3
InChIKeyAYXOMBDDUQJRPS-UHFFFAOYSA-N
MW364.25 g/mol
LogP5.86
Rot. Bonds7

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine (PubChem CID 66037329) has the molecular formula C16H21BrF3N and a molecular weight of 364.25 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine
PubChem CID66037329
Molecular FormulaC16H21BrF3N
Molecular Weight364.25 g/mol
Exact Mass363.08
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine
SMILESC=C(CC)CC(NCCC)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C16H21BrF3N/c1-4-8-21-15(9-11(3)5-2)13-7-6-12(17)10-14(13)16(18,19)20/h6-7,10,15,21H,3-5,8-9H2,1-2H3
InChIKeyAYXOMBDDUQJRPS-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine
CID 79177611
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 63416304
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine
CID 79190420
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine
CID 107893458
1-(5-bromo-2-fluorophenyl)-N-ethyl-3-methylidenepentan-1-amine
CID 114894898
1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105003992
[1-(4-bromo-2-fluorophenyl)-3-methylidenepentyl]hydrazine
CID 105281036
1-(4-bromo-2-fluorophenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 114906796
1-(2,4-dimethoxyphenyl)-3-methylidene-N-propylpentan-1-amine
CID 105006124
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine
CID 105006031
1-(4-bromo-2-methylphenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 105039445
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
CID 105006170

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine (CID 66037329) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine is C=C(CC)CC(NCCC)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine?
The InChIKey is AYXOMBDDUQJRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3N/c1-4-8-21-15(9-11(3)5-2)13-7-6-12(17)10-14(13)16(18,19)20/h6-7,10,15,21H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine has a molecular weight of 364.25 g/mol, XLogP of 5.86, 7 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-methylidene-N-propylpentan-1-amine is sourced from PubChem (CID 66037329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).