N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline

C17H19BrFN — CID 82963536

IUPACN-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline
SMILESCc1cc(C)c(NC(C)c2ccc(Br)cc2F)c(C)c1
InChIInChI=1S/C17H19BrFN/c1-10-7-11(2)17(12(3)8-10)20-13(4)15-6-5-14(18)9-16(15)19/h5-9,13,20H,1-4H3
InChIKeyXEMNRWUPGGEYTL-UHFFFAOYSA-N
MW336.25 g/mol
LogP5.69
Rot. Bonds3

About N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline

N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline (PubChem CID 82963536) has the molecular formula C17H19BrFN and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline.

Molecular Properties

Compound NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline
PubChem CID82963536
Molecular FormulaC17H19BrFN
Molecular Weight336.25 g/mol
Exact Mass335.07
IUPAC NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline
SMILESCc1cc(C)c(NC(C)c2ccc(Br)cc2F)c(C)c1
InChIInChI=1S/C17H19BrFN/c1-10-7-11(2)17(12(3)8-10)20-13(4)15-6-5-14(18)9-16(15)19/h5-9,13,20H,1-4H3
InChIKeyXEMNRWUPGGEYTL-UHFFFAOYSA-N
XLogP5.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.25
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylaniline
CID 82962050
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-chloro-6-methylaniline
CID 82963733
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-chloro-4-methylaniline
CID 82963042
4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid
CID 82963526
4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,6-dimethylaniline
CID 63449107
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-propan-2-ylaniline
CID 82961349
N-[1-(2,6-difluorophenyl)ethyl]-2,4,6-trimethylaniline
CID 63448442
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3,5-dimethoxyaniline
CID 82964704
4-bromo-2-fluoro-1-propan-2-ylbenzene
CID 21051092
4-[1-(2,4,6-trimethylanilino)ethyl]benzene-1,3-diol
CID 60924783
N-[1-(4-bromo-2-fluorophenyl)ethyl]naphthalen-2-amine
CID 82964453
4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
CID 107797536

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline?
The IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline (CID 82963536) is N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline.
What is the SMILES notation for N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline?
The canonical SMILES for N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline is Cc1cc(C)c(NC(C)c2ccc(Br)cc2F)c(C)c1.
What is the InChIKey of N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline?
The InChIKey is XEMNRWUPGGEYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN/c1-10-7-11(2)17(12(3)8-10)20-13(4)15-6-5-14(18)9-16(15)19/h5-9,13,20H,1-4H3.
What are the key properties of N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline?
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline has a molecular weight of 336.25 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline is sourced from PubChem (CID 82963536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).