N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine

C12H13F4NO3S — CID 63363472

IUPACN-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine
SMILESO=S(=O)(c1cc(F)ccc1NC1CCCOC1)C(F)(F)F
InChIInChI=1S/C12H13F4NO3S/c13-8-3-4-10(17-9-2-1-5-20-7-9)11(6-8)21(18,19)12(14,15)16/h3-4,6,9,17H,1-2,5,7H2
InChIKeySOCRDFGEVQZULN-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.71
Rot. Bonds3

About N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine

N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine (PubChem CID 63363472) has the molecular formula C12H13F4NO3S and a molecular weight of 327.30 g/mol. Its IUPAC name is N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine.

Molecular Properties

Compound NameN-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine
PubChem CID63363472
Molecular FormulaC12H13F4NO3S
Molecular Weight327.30 g/mol
Exact Mass327.06
IUPAC NameN-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine
SMILESO=S(=O)(c1cc(F)ccc1NC1CCCOC1)C(F)(F)F
InChIInChI=1S/C12H13F4NO3S/c13-8-3-4-10(17-9-2-1-5-20-7-9)11(6-8)21(18,19)12(14,15)16/h3-4,6,9,17H,1-2,5,7H2
InChIKeySOCRDFGEVQZULN-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine?
The IUPAC name of N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine (CID 63363472) is N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine.
What is the SMILES notation for N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine?
The canonical SMILES for N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine is O=S(=O)(c1cc(F)ccc1NC1CCCOC1)C(F)(F)F.
What is the InChIKey of N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine?
The InChIKey is SOCRDFGEVQZULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO3S/c13-8-3-4-10(17-9-2-1-5-20-7-9)11(6-8)21(18,19)12(14,15)16/h3-4,6,9,17H,1-2,5,7H2.
What are the key properties of N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine?
N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine has a molecular weight of 327.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine is sourced from PubChem (CID 63363472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).