N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline

C16H13BrFN — CID 82961346

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(C)c2cc(Br)ccc2F)c1
InChIInChI=1S/C16H13BrFN/c1-3-12-5-4-6-14(9-12)19-11(2)15-10-13(17)7-8-16(15)18/h1,4-11,19H,2H3
InChIKeyLEWWPTKKUNZDBJ-UHFFFAOYSA-N
MW318.19 g/mol
LogP4.74
Rot. Bonds3

About N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline

N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline (PubChem CID 82961346) has the molecular formula C16H13BrFN and a molecular weight of 318.19 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline
PubChem CID82961346
Molecular FormulaC16H13BrFN
Molecular Weight318.19 g/mol
Exact Mass317.02
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(C)c2cc(Br)ccc2F)c1
InChIInChI=1S/C16H13BrFN/c1-3-12-5-4-6-14(9-12)19-11(2)15-10-13(17)7-8-16(15)18/h1,4-11,19H,2H3
InChIKeyLEWWPTKKUNZDBJ-UHFFFAOYSA-N
XLogP4.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
CID 82964329
3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43755503
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline
CID 43755518
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
4-[1-(5-bromo-2-fluorophenyl)ethylamino]phenol
CID 82964843
5-bromo-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoroaniline
CID 82963196
3-ethynyl-N-(1-thiophen-2-ylethyl)aniline
CID 43189637
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline
CID 82962732
1-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82964058
2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol
CID 43200553
3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline
CID 43762868

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline (CID 82961346) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline is C#Cc1cccc(NC(C)c2cc(Br)ccc2F)c1.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline?
The InChIKey is LEWWPTKKUNZDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN/c1-3-12-5-4-6-14(9-12)19-11(2)15-10-13(17)7-8-16(15)18/h1,4-11,19H,2H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline has a molecular weight of 318.19 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline is sourced from PubChem (CID 82961346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).