(3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]

C14H11Cl3F3NO — CID 134954191

IUPAC(3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
SMILESFC(F)(F)[C@H]1CCc2ccccc2[C@@]12CN=C(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C14H11Cl3F3NO/c15-13(16,17)11-21-7-12(22-11)9-4-2-1-3-8(9)5-6-10(12)14(18,19)20/h1-4,10H,5-7H2/t10-,12-/m0/s1
InChIKeyPSLLZTXFMJQQQK-JQWIXIFHSA-N
MW372.60 g/mol
LogP4.81
Rot. Bonds

About (3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]

(3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] (PubChem CID 134954191) has the molecular formula C14H11Cl3F3NO and a molecular weight of 372.60 g/mol. Its IUPAC name is (3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole].

Molecular Properties

Compound Name(3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
PubChem CID134954191
Molecular FormulaC14H11Cl3F3NO
Molecular Weight372.60 g/mol
Exact Mass370.99
IUPAC Name(3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
SMILESFC(F)(F)[C@H]1CCc2ccccc2[C@@]12CN=C(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C14H11Cl3F3NO/c15-13(16,17)11-21-7-12(22-11)9-4-2-1-3-8(9)5-6-10(12)14(18,19)20/h1-4,10H,5-7H2/t10-,12-/m0/s1
InChIKeyPSLLZTXFMJQQQK-JQWIXIFHSA-N
XLogP4.81
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-2'-phenyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 122364929
(3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 134954189
(3S,4R)-2'-ethoxy-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 134954190
2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 122390031
3-(trifluoromethyl)-2'-(2,4,6-trimethylphenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 122390032
2'-phenyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 122390033

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]?
The IUPAC name of (3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] (CID 134954191) is (3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole].
What is the SMILES notation for (3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]?
The canonical SMILES for (3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] is FC(F)(F)[C@H]1CCc2ccccc2[C@@]12CN=C(C(Cl)(Cl)Cl)O2.
What is the InChIKey of (3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]?
The InChIKey is PSLLZTXFMJQQQK-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H11Cl3F3NO/c15-13(16,17)11-21-7-12(22-11)9-4-2-1-3-8(9)5-6-10(12)14(18,19)20/h1-4,10H,5-7H2/t10-,12-/m0/s1.
What are the key properties of (3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]?
(3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] has a molecular weight of 372.60 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] is sourced from PubChem (CID 134954191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).