4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine

C12H15BrFNS — CID 107083861

IUPAC4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine
SMILESCC1CSCCN1c1ccc(CBr)cc1F
InChIInChI=1S/C12H15BrFNS/c1-9-8-16-5-4-15(9)12-3-2-10(7-13)6-11(12)14/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyALBXRWKAHCCDKR-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.66
Rot. Bonds2

About 4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine

4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine (PubChem CID 107083861) has the molecular formula C12H15BrFNS and a molecular weight of 304.23 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine
PubChem CID107083861
Molecular FormulaC12H15BrFNS
Molecular Weight304.23 g/mol
Exact Mass303.01
IUPAC Name4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine
SMILESCC1CSCCN1c1ccc(CBr)cc1F
InChIInChI=1S/C12H15BrFNS/c1-9-8-16-5-4-15(9)12-3-2-10(7-13)6-11(12)14/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyALBXRWKAHCCDKR-UHFFFAOYSA-N
XLogP3.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine
CID 107083869
1-[4-(bromomethyl)-2-fluorophenyl]-N,N-dimethylpiperidin-4-amine
CID 107080540
1-[4-(bromomethyl)-2-fluorophenyl]-2-propan-2-ylpyrrolidine
CID 107084260
4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine
CID 107083852
1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine
CID 66377518
4-[4-(bromomethyl)-2-methylphenyl]-3-ethylsulfonylthiomorpholine
CID 107084326
1-[4-(bromomethyl)-2-fluorophenyl]-2-propylpiperidine
CID 107084939
N-[[5-chloro-2-(3-methylthiomorpholin-4-yl)phenyl]methyl]cyclopropanamine
CID 114851568
5-fluoro-6-(3-methylthiomorpholin-4-yl)-1H-indole-2,3-dione
CID 80758039
(1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol
CID 78956466
1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone
CID 82966980
1-[4-(bromomethyl)-2-methylphenyl]-2,4-dimethylpiperidine
CID 107082784

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine?
The IUPAC name of 4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine (CID 107083861) is 4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine.
What is the SMILES notation for 4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine?
The canonical SMILES for 4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine is CC1CSCCN1c1ccc(CBr)cc1F.
What is the InChIKey of 4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine?
The InChIKey is ALBXRWKAHCCDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNS/c1-9-8-16-5-4-15(9)12-3-2-10(7-13)6-11(12)14/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine?
4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine has a molecular weight of 304.23 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-2-fluorophenyl]-3-methylthiomorpholine is sourced from PubChem (CID 107083861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).