2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline

C13H9BrF3N — CID 107598130

IUPAC2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline
SMILESFc1cccc(CNc2c(F)cccc2Br)c1F
InChIInChI=1S/C13H9BrF3N/c14-9-4-2-6-11(16)13(9)18-7-8-3-1-5-10(15)12(8)17/h1-6,18H,7H2
InChIKeyKHLRUUSCBGWVFD-UHFFFAOYSA-N
MW316.12 g/mol
LogP4.48
Rot. Bonds3

About 2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline

2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline (PubChem CID 107598130) has the molecular formula C13H9BrF3N and a molecular weight of 316.12 g/mol. Its IUPAC name is 2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline
PubChem CID107598130
Molecular FormulaC13H9BrF3N
Molecular Weight316.12 g/mol
Exact Mass314.99
IUPAC Name2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline
SMILESFc1cccc(CNc2c(F)cccc2Br)c1F
InChIInChI=1S/C13H9BrF3N/c14-9-4-2-6-11(16)13(9)18-7-8-3-1-5-10(15)12(8)17/h1-6,18H,7H2
InChIKeyKHLRUUSCBGWVFD-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromophenyl)methyl]-2,6-difluoroaniline
CID 28879071
4-bromo-N-[(2,3-difluorophenyl)methyl]-2,6-difluoroaniline
CID 65469109
2-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-6-fluoroaniline
CID 107598279
2-bromo-N-[(2-cyclopropylphenyl)methyl]-6-fluoroaniline
CID 107598245
2-bromo-6-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 103741870
2-bromo-N-[(2,4-dichlorophenyl)methyl]-6-fluoroaniline
CID 107597860
2-bromo-N-[(2-ethoxyphenyl)methyl]-6-fluoroaniline
CID 107598496
2-bromo-N-[(2,6-dichlorophenyl)methyl]-6-fluoroaniline
CID 107598297
2-[(2-bromo-6-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107600744
N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81309795
2-bromo-6-fluoro-N-(quinolin-4-ylmethyl)aniline
CID 107598558
4-bromo-N-[(2,3-difluorophenyl)methyl]-2-fluoroaniline
CID 43658804

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline?
The IUPAC name of 2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline (CID 107598130) is 2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline is Fc1cccc(CNc2c(F)cccc2Br)c1F.
What is the InChIKey of 2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline?
The InChIKey is KHLRUUSCBGWVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N/c14-9-4-2-6-11(16)13(9)18-7-8-3-1-5-10(15)12(8)17/h1-6,18H,7H2.
What are the key properties of 2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline?
2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline has a molecular weight of 316.12 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline is sourced from PubChem (CID 107598130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).