4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline

C14H10BrCl2F2N — CID 43126599

IUPAC4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline
SMILESCC(Nc1c(Cl)cc(Br)cc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C14H10BrCl2F2N/c1-7(8-2-3-12(18)13(19)4-8)20-14-10(16)5-9(15)6-11(14)17/h2-7,20H,1H3
InChIKeyPUPWVKIDPHCKCI-UHFFFAOYSA-N
MW381.05 g/mol
LogP6.21
Rot. Bonds3

About 4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline

4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline (PubChem CID 43126599) has the molecular formula C14H10BrCl2F2N and a molecular weight of 381.05 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline
PubChem CID43126599
Molecular FormulaC14H10BrCl2F2N
Molecular Weight381.05 g/mol
Exact Mass378.93
IUPAC Name4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline
SMILESCC(Nc1c(Cl)cc(Br)cc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C14H10BrCl2F2N/c1-7(8-2-3-12(18)13(19)4-8)20-14-10(16)5-9(15)6-11(14)17/h2-7,20H,1H3
InChIKeyPUPWVKIDPHCKCI-UHFFFAOYSA-N
XLogP6.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.05
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline?
The IUPAC name of 4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline (CID 43126599) is 4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline?
The canonical SMILES for 4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline is CC(Nc1c(Cl)cc(Br)cc1Cl)c1ccc(F)c(F)c1.
What is the InChIKey of 4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline?
The InChIKey is PUPWVKIDPHCKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2F2N/c1-7(8-2-3-12(18)13(19)4-8)20-14-10(16)5-9(15)6-11(14)17/h2-7,20H,1H3.
What are the key properties of 4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline?
4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline has a molecular weight of 381.05 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline is sourced from PubChem (CID 43126599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).