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

C16H23BrF3N — CID 115833562

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H23BrF3N/c1-3-5-6-7-8-15(21-4-2)12-9-10-14(17)13(11-12)16(18,19)20/h9-11,15,21H,3-8H2,1-2H3
InChIKeyIRJPGCXWWFUWGS-UHFFFAOYSA-N
MW366.27 g/mol
LogP6.09
Rot. Bonds8

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

1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine (PubChem CID 115833562) has the molecular formula C16H23BrF3N and a molecular weight of 366.27 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine
PubChem CID115833562
Molecular FormulaC16H23BrF3N
Molecular Weight366.27 g/mol
Exact Mass365.10
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H23BrF3N/c1-3-5-6-7-8-15(21-4-2)12-9-10-14(17)13(11-12)16(18,19)20/h9-11,15,21H,3-8H2,1-2H3
InChIKeyIRJPGCXWWFUWGS-UHFFFAOYSA-N
XLogP6.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.27
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylpentan-1-amine
CID 115832612
1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine
CID 115833310
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-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine
CID 82810387
1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine
CID 115567420
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylhex-5-en-1-amine
CID 104986677
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylethanamine
CID 115781012
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine
CID 105006031
N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine
CID 115854011
1-(3-bromo-5-fluorophenyl)-N-ethylnonan-1-amine
CID 66424848
N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine
CID 115854010

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine (CID 115833562) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine is CCCCCCC(NCC)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine?
The InChIKey is IRJPGCXWWFUWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrF3N/c1-3-5-6-7-8-15(21-4-2)12-9-10-14(17)13(11-12)16(18,19)20/h9-11,15,21H,3-8H2,1-2H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine has a molecular weight of 366.27 g/mol, XLogP of 6.09, 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-ethylheptan-1-amine is sourced from PubChem (CID 115833562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).