1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine

C15H23BrFN — CID 82810387

IUPAC1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFN/c1-3-5-6-7-8-15(18-4-2)12-9-10-14(17)13(16)11-12/h9-11,15,18H,3-8H2,1-2H3
InChIKeyICOFZJMQCQMSAJ-UHFFFAOYSA-N
MW316.26 g/mol
LogP5.21
Rot. Bonds8

About 1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine

1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine (PubChem CID 82810387) has the molecular formula C15H23BrFN and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine
PubChem CID82810387
Molecular FormulaC15H23BrFN
Molecular Weight316.26 g/mol
Exact Mass315.10
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFN/c1-3-5-6-7-8-15(18-4-2)12-9-10-14(17)13(16)11-12/h9-11,15,18H,3-8H2,1-2H3
InChIKeyICOFZJMQCQMSAJ-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.26
LogP ≤ 55.21
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-(3-bromo-4-fluorophenyl)-N-methylnonan-1-amine
CID 79746685
1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine
CID 115567420
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine
CID 115833562
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
CID 82810385
2-bromo-4-(1-chloroheptyl)-1-fluorobenzene
CID 114753675
1-(3-bromo-2,6-difluorophenyl)-N-ethylheptan-1-amine
CID 106945022
1-(4-chlorophenyl)-N-ethylhexan-1-amine
CID 43488947
1-(3-bromo-4-fluorophenyl)-N,3-diethylpentan-1-amine
CID 82922197
1-(3-bromo-4-fluorophenyl)-N-ethyl-2-propoxyethanamine
CID 82810035
1-(3-bromo-5-fluorophenyl)-N-ethylnonan-1-amine
CID 66424848
1-(3-bromo-4-fluorophenyl)-N-propylhex-5-en-1-amine
CID 82801652
1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-N-ethylpropan-1-amine
CID 79746697

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine (CID 82810387) is 1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine is CCCCCCC(NCC)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine?
The InChIKey is ICOFZJMQCQMSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN/c1-3-5-6-7-8-15(18-4-2)12-9-10-14(17)13(16)11-12/h9-11,15,18H,3-8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine?
1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine has a molecular weight of 316.26 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine is sourced from PubChem (CID 82810387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).