(3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine

C14H13BrFNO2S — CID 106647644

IUPAC(3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1ccc(C(N)c2cccc(Br)c2F)cc1
InChIInChI=1S/C14H13BrFNO2S/c1-20(18,19)10-7-5-9(6-8-10)14(17)11-3-2-4-12(15)13(11)16/h2-8,14H,17H2,1H3
InChIKeyZMUOJPKHSSEXRI-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.04
Rot. Bonds3

About (3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine

(3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine (PubChem CID 106647644) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
PubChem CID106647644
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Name(3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1ccc(C(N)c2cccc(Br)c2F)cc1
InChIInChI=1S/C14H13BrFNO2S/c1-20(18,19)10-7-5-9(6-8-10)14(17)11-3-2-4-12(15)13(11)16/h2-8,14H,17H2,1H3
InChIKeyZMUOJPKHSSEXRI-UHFFFAOYSA-N
XLogP3.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-2-fluorophenyl)-(4-tert-butylphenyl)methanamine
CID 106648227
(4-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 24689230
(3-bromo-2-fluorophenyl)-(3,5-difluorophenyl)methanamine
CID 106645435
(4-bromo-3,5-dimethylphenyl)-(3-bromo-2-fluorophenyl)methanamine
CID 106646192
(2,5-difluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 43197870
(3-bromo-2-fluorophenyl)-pyrimidin-5-ylmethanamine
CID 106647995
(2-ethoxyphenyl)-(4-methylsulfonylphenyl)methanamine
CID 115853675
(3-bromo-2-fluorophenyl)-(2-bromo-3-methylphenyl)methanamine
CID 107985569
(S)-(3-bromo-2-fluorophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171203703
(4,5-dibromothiophen-2-yl)-(4-methylsulfonylphenyl)methanamine
CID 80533218
(3-bromo-2-fluorophenyl)-(2,5-difluoro-4-methylphenyl)methanamine
CID 107950729
6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107950552

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine?
The IUPAC name of (3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine (CID 106647644) is (3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine?
The canonical SMILES for (3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine is CS(=O)(=O)c1ccc(C(N)c2cccc(Br)c2F)cc1.
What is the InChIKey of (3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine?
The InChIKey is ZMUOJPKHSSEXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c1-20(18,19)10-7-5-9(6-8-10)14(17)11-3-2-4-12(15)13(11)16/h2-8,14H,17H2,1H3.
What are the key properties of (3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine?
(3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine has a molecular weight of 358.23 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-(4-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 106647644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).