2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline

C15H14BrClFN — CID 83069708

IUPAC2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline
SMILESCc1cccc(NC(C)c2ccc(Cl)c(F)c2)c1Br
InChIInChI=1S/C15H14BrClFN/c1-9-4-3-5-14(15(9)16)19-10(2)11-6-7-12(17)13(18)8-11/h3-8,10,19H,1-2H3
InChIKeyHFGBSTRXODLXGC-UHFFFAOYSA-N
MW342.64 g/mol
LogP5.72
Rot. Bonds3

About 2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline

2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline (PubChem CID 83069708) has the molecular formula C15H14BrClFN and a molecular weight of 342.64 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline
PubChem CID83069708
Molecular FormulaC15H14BrClFN
Molecular Weight342.64 g/mol
Exact Mass341.00
IUPAC Name2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline
SMILESCc1cccc(NC(C)c2ccc(Cl)c(F)c2)c1Br
InChIInChI=1S/C15H14BrClFN/c1-9-4-3-5-14(15(9)16)19-10(2)11-6-7-12(17)13(18)8-11/h3-8,10,19H,1-2H3
InChIKeyHFGBSTRXODLXGC-UHFFFAOYSA-N
XLogP5.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-3-chloro-N-[1-(3,4-difluorophenyl)ethyl]aniline
CID 103477852
4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline
CID 107571978
2-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-chloroaniline
CID 103478235
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-fluoro-2-methylaniline
CID 83069686
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,6-difluoroaniline
CID 83069531
3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069843
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-iodo-2-methylaniline
CID 83069132
2-chloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]pyridin-3-amine
CID 83069299
1-N-[1-(4-chloro-3-fluorophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 83069930
N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 83068901
5-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4-fluoro-2-methylaniline
CID 107591194
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 83069691

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline?
The IUPAC name of 2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline (CID 83069708) is 2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline.
What is the SMILES notation for 2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline?
The canonical SMILES for 2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline is Cc1cccc(NC(C)c2ccc(Cl)c(F)c2)c1Br.
What is the InChIKey of 2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline?
The InChIKey is HFGBSTRXODLXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFN/c1-9-4-3-5-14(15(9)16)19-10(2)11-6-7-12(17)13(18)8-11/h3-8,10,19H,1-2H3.
What are the key properties of 2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline?
2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline has a molecular weight of 342.64 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline is sourced from PubChem (CID 83069708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).