(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine

C13H18FNOS — CID 106881803

IUPAC(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine
SMILESCc1cc(C)c(C(N)C2CSCCO2)c(F)c1
InChIInChI=1S/C13H18FNOS/c1-8-5-9(2)12(10(14)6-8)13(15)11-7-17-4-3-16-11/h5-6,11,13H,3-4,7,15H2,1-2H3
InChIKeySTTMNLOIQRLSET-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.57
Rot. Bonds2

About (2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine

(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine (PubChem CID 106881803) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is (2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine.

Molecular Properties

Compound Name(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine
PubChem CID106881803
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine
SMILESCc1cc(C)c(C(N)C2CSCCO2)c(F)c1
InChIInChI=1S/C13H18FNOS/c1-8-5-9(2)12(10(14)6-8)13(15)11-7-17-4-3-16-11/h5-6,11,13H,3-4,7,15H2,1-2H3
InChIKeySTTMNLOIQRLSET-UHFFFAOYSA-N
XLogP2.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dioxan-2-yl-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106883666
N-[(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 106881806
(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106881896
(2-fluoro-4,6-dimethylphenyl)-(2-methylcyclopropyl)methanamine
CID 106881667
(2-chloro-5-fluorophenyl)-(1,4-oxathian-2-yl)methanamine
CID 105395270
(3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol
CID 79963902
2-(5-fluoro-2-methylphenyl)-1-(1,4-oxathian-2-yl)ethanamine
CID 105374163
(7-methyl-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methanamine
CID 114730009
[(2-fluoro-5-methylphenyl)-(1,4-oxathian-2-yl)methyl]hydrazine
CID 105249535
(1R)-1-(1,4-oxathian-2-yl)ethanamine
CID 104932096
(5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine
CID 79963116
(2-fluoro-4,6-dimethylphenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
CID 106881549

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine?
The IUPAC name of (2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine (CID 106881803) is (2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine.
What is the SMILES notation for (2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine?
The canonical SMILES for (2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine is Cc1cc(C)c(C(N)C2CSCCO2)c(F)c1.
What is the InChIKey of (2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine?
The InChIKey is STTMNLOIQRLSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-8-5-9(2)12(10(14)6-8)13(15)11-7-17-4-3-16-11/h5-6,11,13H,3-4,7,15H2,1-2H3.
What are the key properties of (2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine?
(2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine has a molecular weight of 255.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4,6-dimethylphenyl)-(1,4-oxathian-2-yl)methanamine is sourced from PubChem (CID 106881803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).