2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine

C18H20BrF2N — CID 91581071

IUPAC2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine
SMILESCC(c1ccc(Br)cc1)c1ccc(CCNCCF)cc1F
InChIInChI=1S/C18H20BrF2N/c1-13(15-3-5-16(19)6-4-15)17-7-2-14(12-18(17)21)8-10-22-11-9-20/h2-7,12-13,22H,8-11H2,1H3
InChIKeyQDJIFBMBJKASHM-UHFFFAOYSA-N
MW368.27 g/mol
LogP4.84
Rot. Bonds7

About 2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine

2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine (PubChem CID 91581071) has the molecular formula C18H20BrF2N and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine.

Molecular Properties

Compound Name2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine
PubChem CID91581071
Molecular FormulaC18H20BrF2N
Molecular Weight368.27 g/mol
Exact Mass367.07
IUPAC Name2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine
SMILESCC(c1ccc(Br)cc1)c1ccc(CCNCCF)cc1F
InChIInChI=1S/C18H20BrF2N/c1-13(15-3-5-16(19)6-4-15)17-7-2-14(12-18(17)21)8-10-22-11-9-20/h2-7,12-13,22H,8-11H2,1H3
InChIKeyQDJIFBMBJKASHM-UHFFFAOYSA-N
XLogP4.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine?
The IUPAC name of 2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine (CID 91581071) is 2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine.
What is the SMILES notation for 2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine?
The canonical SMILES for 2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine is CC(c1ccc(Br)cc1)c1ccc(CCNCCF)cc1F.
What is the InChIKey of 2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine?
The InChIKey is QDJIFBMBJKASHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF2N/c1-13(15-3-5-16(19)6-4-15)17-7-2-14(12-18(17)21)8-10-22-11-9-20/h2-7,12-13,22H,8-11H2,1H3.
What are the key properties of 2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine?
2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine has a molecular weight of 368.27 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenyl]-N-(2-fluoroethyl)ethanamine is sourced from PubChem (CID 91581071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).