3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline

C14H11BrF3N — CID 104775807

IUPAC3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
SMILESCC(Nc1ccc(F)c(Br)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C14H11BrF3N/c1-8(9-4-10(16)6-11(17)5-9)19-12-2-3-14(18)13(15)7-12/h2-8,19H,1H3
InChIKeyQJAVEFCMIVGSML-UHFFFAOYSA-N
MW330.15 g/mol
LogP5.04
Rot. Bonds3

About 3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline

3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline (PubChem CID 104775807) has the molecular formula C14H11BrF3N and a molecular weight of 330.15 g/mol. Its IUPAC name is 3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
PubChem CID104775807
Molecular FormulaC14H11BrF3N
Molecular Weight330.15 g/mol
Exact Mass329.00
IUPAC Name3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
SMILESCC(Nc1ccc(F)c(Br)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C14H11BrF3N/c1-8(9-4-10(16)6-11(17)5-9)19-12-2-3-14(18)13(15)7-12/h2-8,19H,1H3
InChIKeyQJAVEFCMIVGSML-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.15
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 82857420
3-[1-(3-bromo-4-fluoroanilino)ethyl]phenol
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1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
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N-[1-(3-bromo-4-fluorophenyl)ethyl]-3,5-dichloro-4-fluoroaniline
CID 107572700
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,6-dichloro-4-fluoroaniline
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CID 113354964

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline (CID 104775807) is 3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline is CC(Nc1ccc(F)c(Br)c1)c1cc(F)cc(F)c1.
What is the InChIKey of 3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline?
The InChIKey is QJAVEFCMIVGSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N/c1-8(9-4-10(16)6-11(17)5-9)19-12-2-3-14(18)13(15)7-12/h2-8,19H,1H3.
What are the key properties of 3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline?
3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline has a molecular weight of 330.15 g/mol, XLogP of 5.04, 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-(3,5-difluorophenyl)ethyl]-4-fluoroaniline is sourced from PubChem (CID 104775807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).