1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine

C15H19BrF3N — CID 105006031

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NCC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H19BrF3N/c1-4-10(3)8-14(20-5-2)11-6-7-13(16)12(9-11)15(17,18)19/h6-7,9,14,20H,3-5,8H2,1-2H3
InChIKeyBROBXWSEDVTQJV-UHFFFAOYSA-N
MW350.22 g/mol
LogP5.47
Rot. Bonds6

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine

1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine (PubChem CID 105006031) has the molecular formula C15H19BrF3N and a molecular weight of 350.22 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine
PubChem CID105006031
Molecular FormulaC15H19BrF3N
Molecular Weight350.22 g/mol
Exact Mass349.07
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NCC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H19BrF3N/c1-4-10(3)8-14(20-5-2)11-6-7-13(16)12(9-11)15(17,18)19/h6-7,9,14,20H,3-5,8H2,1-2H3
InChIKeyBROBXWSEDVTQJV-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-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
CID 105006170
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylethanamine
CID 115781012
1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine
CID 105005702
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine
CID 115833562
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
1-[4-bromo-3-(trifluoromethyl)phenyl]propan-1-ol
CID 115787663
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylpentan-1-amine
CID 115832612
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
CID 105006106
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine
CID 66037329
1-(3,5-dichlorophenyl)-N-ethyl-3-methylidenepentan-1-amine
CID 105006003
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-ol
CID 115817275

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine (CID 105006031) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine is C=C(CC)CC(NCC)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine?
The InChIKey is BROBXWSEDVTQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3N/c1-4-10(3)8-14(20-5-2)11-6-7-13(16)12(9-11)15(17,18)19/h6-7,9,14,20H,3-5,8H2,1-2H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-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-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine is sourced from PubChem (CID 105006031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).