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

C13H9BrF3N — CID 106942181

IUPAC(3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine
SMILESNC(c1ccc(F)cc1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H9BrF3N/c14-9-5-6-10(16)11(12(9)17)13(18)7-1-3-8(15)4-2-7/h1-6,13H,18H2
InChIKeyLPRDHQAKDAWSPC-UHFFFAOYSA-N
MW316.12 g/mol
LogP3.91
Rot. Bonds2

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

(3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine (PubChem CID 106942181) has the molecular formula C13H9BrF3N and a molecular weight of 316.12 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine
PubChem CID106942181
Molecular FormulaC13H9BrF3N
Molecular Weight316.12 g/mol
Exact Mass314.99
IUPAC Name(3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine
SMILESNC(c1ccc(F)cc1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H9BrF3N/c14-9-5-6-10(16)11(12(9)17)13(18)7-1-3-8(15)4-2-7/h1-6,13H,18H2
InChIKeyLPRDHQAKDAWSPC-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
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

(3-bromo-2,6-difluorophenyl)-(4-methoxyphenyl)methanamine
CID 106942165
(3-bromo-2,6-difluorophenyl)-(2,4-difluorophenyl)methanamine
CID 106942443
(4-bromo-3-fluorophenyl)-(2,6-difluoro-3-methylphenyl)methanamine
CID 105027240
(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171248107
bis(4-fluorophenyl)methanamine
CID 10955039
(3-bromo-2,6-difluorophenyl)-(5-chlorothiophen-2-yl)methanamine
CID 106944889
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171268152
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
(1S)-1-amino-1-(3-bromo-2,6-difluorophenyl)propan-2-ol
CID 130612106
(1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171224707
(4-bromophenyl)-(2,3,4,5,6-pentafluorophenyl)methanamine
CID 43607952
(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313666

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine (CID 106942181) is (3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine is NC(c1ccc(F)cc1)c1c(F)ccc(Br)c1F.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine?
The InChIKey is LPRDHQAKDAWSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N/c14-9-5-6-10(16)11(12(9)17)13(18)7-1-3-8(15)4-2-7/h1-6,13H,18H2.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine?
(3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine has a molecular weight of 316.12 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine is sourced from PubChem (CID 106942181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).