1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine

C12H14F3NOS — CID 79962415

IUPAC1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine
SMILESNC(c1ccc(C(F)(F)F)cc1)C1CSCCO1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)9-3-1-8(2-4-9)11(16)10-7-18-6-5-17-10/h1-4,10-11H,5-7,16H2
InChIKeyOAOPULKKCKLZIH-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.84
Rot. Bonds2

About 1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine

1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 79962415) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID79962415
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine
SMILESNC(c1ccc(C(F)(F)F)cc1)C1CSCCO1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)9-3-1-8(2-4-9)11(16)10-7-18-6-5-17-10/h1-4,10-11H,5-7,16H2
InChIKeyOAOPULKKCKLZIH-UHFFFAOYSA-N
XLogP2.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine (CID 79962415) is 1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine is NC(c1ccc(C(F)(F)F)cc1)C1CSCCO1.
What is the InChIKey of 1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is OAOPULKKCKLZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)9-3-1-8(2-4-9)11(16)10-7-18-6-5-17-10/h1-4,10-11H,5-7,16H2.
What are the key properties of 1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine?
1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 277.31 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 79962415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).