(3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium

C11H11F3NO+ — CID 145011968

IUPAC(3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium
SMILESFC(F)(F)c1ccc([C@H]2C[OH+]CC=N2)cc1
InChIInChI=1S/C11H10F3NO/c12-11(13,14)9-3-1-8(2-4-9)10-7-16-6-5-15-10/h1-5,10H,6-7H2/p+1/t10-/m1/s1
InChIKeyMQLFOFJGUAMIQP-SNVBAGLBSA-O
MW230.21 g/mol
LogP2.36
Rot. Bonds1

About (3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium

(3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium (PubChem CID 145011968) has the molecular formula C11H11F3NO+ and a molecular weight of 230.21 g/mol. Its IUPAC name is (3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium.

Molecular Properties

Compound Name(3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium
PubChem CID145011968
Molecular FormulaC11H11F3NO+
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Name(3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium
SMILESFC(F)(F)c1ccc([C@H]2C[OH+]CC=N2)cc1
InChIInChI=1S/C11H10F3NO/c12-11(13,14)9-3-1-8(2-4-9)10-7-16-6-5-15-10/h1-5,10H,6-7H2/p+1/t10-/m1/s1
InChIKeyMQLFOFJGUAMIQP-SNVBAGLBSA-O
XLogP2.36
TPSA25.16 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 11229989
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CID 24795138
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trifluoromethyl N-[(1S)-2-hydroxy-1-phenylethyl]methanimidate
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CID 71003670
3-[4-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propan-1-ol
CID 71193891
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CID 102104027
(4S)-2-(Trifluoromethyl)-4-phenyl-2-oxazoline
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(4S)-2-(Difluoromethyl)-4-phenyl-2-oxazoline
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2-(1,1-Difluoropropan-2-ylideneamino)-2-phenylethanol
CID 118326811
4-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 123557538
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CID 135139390

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium?
The IUPAC name of (3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium (CID 145011968) is (3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium.
What is the SMILES notation for (3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium?
The canonical SMILES for (3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium is FC(F)(F)c1ccc([C@H]2C[OH+]CC=N2)cc1.
What is the InChIKey of (3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium?
The InChIKey is MQLFOFJGUAMIQP-SNVBAGLBSA-O. The full InChI is InChI=1S/C11H10F3NO/c12-11(13,14)9-3-1-8(2-4-9)10-7-16-6-5-15-10/h1-5,10H,6-7H2/p+1/t10-/m1/s1.
What are the key properties of (3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium?
(3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium has a molecular weight of 230.21 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,4-oxazin-1-ium is sourced from PubChem (CID 145011968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).