(3S)-3-(trifluoromethyl)oxan-2-one

C6H7F3O2 — CID 146165160

IUPAC(3S)-3-(trifluoromethyl)oxan-2-one
SMILESO=C1OCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C6H7F3O2/c7-6(8,9)4-2-1-3-11-5(4)10/h4H,1-3H2/t4-/m0/s1
InChIKeyURLJJDQMVDMQRU-BYPYZUCNSA-N
MW168.11 g/mol
LogP1.50
Rot. Bonds

About (3S)-3-(trifluoromethyl)oxan-2-one

(3S)-3-(trifluoromethyl)oxan-2-one (PubChem CID 146165160) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is (3S)-3-(trifluoromethyl)oxan-2-one.

Molecular Properties

Compound Name(3S)-3-(trifluoromethyl)oxan-2-one
PubChem CID146165160
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name(3S)-3-(trifluoromethyl)oxan-2-one
SMILESO=C1OCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C6H7F3O2/c7-6(8,9)4-2-1-3-11-5(4)10/h4H,1-3H2/t4-/m0/s1
InChIKeyURLJJDQMVDMQRU-BYPYZUCNSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(trifluoromethyl)oxan-2-one?
The IUPAC name of (3S)-3-(trifluoromethyl)oxan-2-one (CID 146165160) is (3S)-3-(trifluoromethyl)oxan-2-one.
What is the SMILES notation for (3S)-3-(trifluoromethyl)oxan-2-one?
The canonical SMILES for (3S)-3-(trifluoromethyl)oxan-2-one is O=C1OCCC[C@@H]1C(F)(F)F.
What is the InChIKey of (3S)-3-(trifluoromethyl)oxan-2-one?
The InChIKey is URLJJDQMVDMQRU-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H7F3O2/c7-6(8,9)4-2-1-3-11-5(4)10/h4H,1-3H2/t4-/m0/s1.
What are the key properties of (3S)-3-(trifluoromethyl)oxan-2-one?
(3S)-3-(trifluoromethyl)oxan-2-one has a molecular weight of 168.11 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(trifluoromethyl)oxan-2-one is sourced from PubChem (CID 146165160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).