[4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine

C13H9BrF3N — CID 106943356

IUPAC[4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine
SMILESNCc1ccc(-c2c(F)ccc(Br)c2F)c(F)c1
InChIInChI=1S/C13H9BrF3N/c14-9-3-4-10(15)12(13(9)17)8-2-1-7(6-18)5-11(8)16/h1-5H,6,18H2
InChIKeyVFRFKRPWOHYROF-UHFFFAOYSA-N
MW316.12 g/mol
LogP3.99
Rot. Bonds2

About [4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine

[4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine (PubChem CID 106943356) has the molecular formula C13H9BrF3N and a molecular weight of 316.12 g/mol. Its IUPAC name is [4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine
PubChem CID106943356
Molecular FormulaC13H9BrF3N
Molecular Weight316.12 g/mol
Exact Mass314.99
IUPAC Name[4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine
SMILESNCc1ccc(-c2c(F)ccc(Br)c2F)c(F)c1
InChIInChI=1S/C13H9BrF3N/c14-9-3-4-10(15)12(13(9)17)8-2-1-7(6-18)5-11(8)16/h1-5H,6,18H2
InChIKeyVFRFKRPWOHYROF-UHFFFAOYSA-N
XLogP3.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-bromo-2,6-difluorophenyl)-5-chlorophenyl]methanamine
CID 106943291
[4-(6-chloro-2,3-difluorophenyl)-3-fluorophenyl]methanamine
CID 114275253
[4-(2,6-dimethoxyphenyl)-3-fluorophenyl]methanamine
CID 116810937
[3-bromo-4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]methanamine
CID 106262966
2-(4-bromo-3-fluorophenyl)ethanamine
CID 66915310
[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methanamine
CID 81441213
[4-fluoro-3-(4-fluoro-2-methylphenyl)phenyl]methanamine
CID 54911954
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221
[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methanamine
CID 81447352
5-(aminomethyl)-2-fluorobenzenethiol
CID 90352898
[3-[(4-bromo-3-methylphenoxy)methyl]-4-fluorophenyl]methanamine
CID 83134024
4-(3-bromo-2,6-difluorophenyl)-2-fluoroaniline
CID 106943233

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine?
The IUPAC name of [4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine (CID 106943356) is [4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine.
What is the SMILES notation for [4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine?
The canonical SMILES for [4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine is NCc1ccc(-c2c(F)ccc(Br)c2F)c(F)c1.
What is the InChIKey of [4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine?
The InChIKey is VFRFKRPWOHYROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N/c14-9-3-4-10(15)12(13(9)17)8-2-1-7(6-18)5-11(8)16/h1-5H,6,18H2.
What are the key properties of [4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine?
[4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine has a molecular weight of 316.12 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-2,6-difluorophenyl)-3-fluorophenyl]methanamine is sourced from PubChem (CID 106943356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).