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

C14H12BrClFN — CID 83069843

IUPAC3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
SMILESCC(Nc1cccc(Br)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H12BrClFN/c1-9(10-5-6-13(16)14(17)7-10)18-12-4-2-3-11(15)8-12/h2-9,18H,1H3
InChIKeyDDEDICZSTVZPIJ-UHFFFAOYSA-N
MW328.61 g/mol
LogP5.41
Rot. Bonds3

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

3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline (PubChem CID 83069843) has the molecular formula C14H12BrClFN and a molecular weight of 328.61 g/mol. Its IUPAC name is 3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
PubChem CID83069843
Molecular FormulaC14H12BrClFN
Molecular Weight328.61 g/mol
Exact Mass326.98
IUPAC Name3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
SMILESCC(Nc1cccc(Br)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H12BrClFN/c1-9(10-5-6-13(16)14(17)7-10)18-12-4-2-3-11(15)8-12/h2-9,18H,1H3
InChIKeyDDEDICZSTVZPIJ-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 43721439
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 83058691
3,4-dichloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069760
3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline
CID 43762868
3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43100997
4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline
CID 107571978
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,6-difluoroaniline
CID 83069531
3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43762854
2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline
CID 83069708
3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882994
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 82773327
N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
CID 43100615

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline (CID 83069843) is 3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline is CC(Nc1cccc(Br)c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline?
The InChIKey is DDEDICZSTVZPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN/c1-9(10-5-6-13(16)14(17)7-10)18-12-4-2-3-11(15)8-12/h2-9,18H,1H3.
What are the key properties of 3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline?
3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline has a molecular weight of 328.61 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline is sourced from PubChem (CID 83069843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).