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

C17H18BrClFN — CID 118349281

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline
SMILESCCN(c1ccc(Cl)c(C)c1)C(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H18BrClFN/c1-4-21(14-6-7-16(19)11(2)9-14)12(3)13-5-8-17(20)15(18)10-13/h5-10,12H,4H2,1-3H3
InChIKeyLRXAJLJLXMNYIM-UHFFFAOYSA-N
MW370.69 g/mol
LogP6.14
Rot. Bonds4

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

N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline (PubChem CID 118349281) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline
PubChem CID118349281
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline
SMILESCCN(c1ccc(Cl)c(C)c1)C(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H18BrClFN/c1-4-21(14-6-7-16(19)11(2)9-14)12(3)13-5-8-17(20)15(18)10-13/h5-10,12H,4H2,1-3H3
InChIKeyLRXAJLJLXMNYIM-UHFFFAOYSA-N
XLogP6.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.69
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline
CID 118349194
1-Benzyl-4-[3-bromo-4-chloro-5-(1-fluoropropyl)phenyl]piperazine
CID 21708084
N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline
CID 57287007
3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline
CID 59393842
3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline
CID 59393851
3-bromo-N-[1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline
CID 72286617
3-bromo-N-[1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline
CID 72286618
6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline
CID 90077999
N-(2-bromophenyl)-N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 91255703
N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline
CID 118349165
2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol
CID 118349167
4-bromo-N-(4-chloro-3-methylphenyl)-N-ethyl-6-fluoro-2,3-dihydro-1H-inden-1-amine
CID 118349179

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline (CID 118349281) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline is CCN(c1ccc(Cl)c(C)c1)C(C)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline?
The InChIKey is LRXAJLJLXMNYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-4-21(14-6-7-16(19)11(2)9-14)12(3)13-5-8-17(20)15(18)10-13/h5-10,12H,4H2,1-3H3.
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline?
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline has a molecular weight of 370.69 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline is sourced from PubChem (CID 118349281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).