(4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate

C17H19Br2F2NO3S — CID 157078024

IUPAC(4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate
SMILESCc1c(CN)ccc(Br)c1F.Cc1c(COS(C)(=O)=O)ccc(Br)c1F
InChIInChI=1S/C9H10BrFO3S.C8H9BrFN/c1-6-7(5-14-15(2,12)13)3-4-8(10)9(6)11;1-5-6(4-11)2-3-7(9)8(5)10/h3-4H,5H2,1-2H3;2-3H,4,11H2,1H3
InChIKeyADEYADLJUCHYBP-UHFFFAOYSA-N
MW515.21 g/mol
LogP4.73
Rot. Bonds4

About (4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate

(4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate (PubChem CID 157078024) has the molecular formula C17H19Br2F2NO3S and a molecular weight of 515.21 g/mol. Its IUPAC name is (4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate
PubChem CID157078024
Molecular FormulaC17H19Br2F2NO3S
Molecular Weight515.21 g/mol
Exact Mass512.94
IUPAC Name(4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate
SMILESCc1c(CN)ccc(Br)c1F.Cc1c(COS(C)(=O)=O)ccc(Br)c1F
InChIInChI=1S/C9H10BrFO3S.C8H9BrFN/c1-6-7(5-14-15(2,12)13)3-4-8(10)9(6)11;1-5-6(4-11)2-3-7(9)8(5)10/h3-4H,5H2,1-2H3;2-3H,4,11H2,1H3
InChIKeyADEYADLJUCHYBP-UHFFFAOYSA-N
XLogP4.73
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.21
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate
CID 122414232
(4-bromo-2,3-difluorophenyl)methanamine
CID 66820102
(2,3-difluoro-4-methylsulfonylphenyl)methanamine
CID 117315311
(6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 165130854
(2,3-difluorophenyl)methyl methanesulfonate
CID 102620759
(2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate
CID 175563356
(4-bromo-3,5-difluorophenyl)methyl methanesulfonate
CID 87167412
(4-chloro-3-fluoro-2-methoxyphenyl)methyl methanesulfonate
CID 171823283
(3,4,5-trifluorophenyl)methyl methanesulfonate
CID 102620887
(2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 59479330
3-(aminomethyl)-6-bromo-2-fluorophenol
CID 118845822
(2-chloro-5-fluorophenyl)methyl methanesulfonate
CID 139022578

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate?
The IUPAC name of (4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate (CID 157078024) is (4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate.
What is the SMILES notation for (4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate?
The canonical SMILES for (4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate is Cc1c(CN)ccc(Br)c1F.Cc1c(COS(C)(=O)=O)ccc(Br)c1F.
What is the InChIKey of (4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate?
The InChIKey is ADEYADLJUCHYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO3S.C8H9BrFN/c1-6-7(5-14-15(2,12)13)3-4-8(10)9(6)11;1-5-6(4-11)2-3-7(9)8(5)10/h3-4H,5H2,1-2H3;2-3H,4,11H2,1H3.
What are the key properties of (4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate?
(4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate has a molecular weight of 515.21 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate is sourced from PubChem (CID 157078024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).