(2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine

C13H9BrClF2N — CID 107538716

IUPAC(2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine
SMILESNC(c1ccccc1Cl)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H9BrClF2N/c14-11-8(5-6-10(16)12(11)17)13(18)7-3-1-2-4-9(7)15/h1-6,13H,18H2
InChIKeyZKTBNSYPHNYGLR-UHFFFAOYSA-N
MW332.58 g/mol
LogP4.43
Rot. Bonds2

About (2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine

(2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine (PubChem CID 107538716) has the molecular formula C13H9BrClF2N and a molecular weight of 332.58 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine
PubChem CID107538716
Molecular FormulaC13H9BrClF2N
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC Name(2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine
SMILESNC(c1ccccc1Cl)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H9BrClF2N/c14-11-8(5-6-10(16)12(11)17)13(18)7-3-1-2-4-9(7)15/h1-6,13H,18H2
InChIKeyZKTBNSYPHNYGLR-UHFFFAOYSA-N
XLogP4.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-3,4-difluorophenyl)-(2-methylphenyl)methanamine
CID 107538762
(2-chloro-3-fluorophenyl)-(2-chlorophenyl)methanamine
CID 115801340
(2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine
CID 107538588
(2-chloro-4-fluorophenyl)-(2-chlorophenyl)methanamine
CID 62945856
(2-bromo-3,4-difluorophenyl)-(2,3-difluoro-4-methylphenyl)methanamine
CID 107538714
(2-bromo-3,4-difluorophenyl)-(2-fluoro-3-methoxyphenyl)methanamine
CID 107538884
(2-bromo-3,4-difluorophenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 107538630
3-[amino-(2-bromo-3,4-difluorophenyl)methyl]-5-chloropyridin-2-amine
CID 107538682
(4-bromo-2-chlorophenyl)-(2-fluorophenyl)methanamine
CID 115827987
(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 103739050
1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 84699199
(2-bromo-3-methylphenyl)-(2,4-dichlorophenyl)methanamine
CID 107981990

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine (CID 107538716) is (2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine is NC(c1ccccc1Cl)c1ccc(F)c(F)c1Br.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine?
The InChIKey is ZKTBNSYPHNYGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF2N/c14-11-8(5-6-10(16)12(11)17)13(18)7-3-1-2-4-9(7)15/h1-6,13H,18H2.
What are the key properties of (2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine?
(2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine has a molecular weight of 332.58 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine is sourced from PubChem (CID 107538716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).