(2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane

C12H12F3IO — CID 125456778

IUPAC(2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane
SMILESFC(F)(F)c1ccc([C@@H]2CO[C@H](CI)C2)cc1
InChIInChI=1S/C12H12F3IO/c13-12(14,15)10-3-1-8(2-4-10)9-5-11(6-16)17-7-9/h1-4,9,11H,5-7H2/t9-,11-/m0/s1
InChIKeyRJVSWVCYABMCSU-ONGXEEELSA-N
MW356.13 g/mol
LogP4.01
Rot. Bonds2

About (2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane

(2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane (PubChem CID 125456778) has the molecular formula C12H12F3IO and a molecular weight of 356.13 g/mol. Its IUPAC name is (2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane.

Molecular Properties

Compound Name(2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane
PubChem CID125456778
Molecular FormulaC12H12F3IO
Molecular Weight356.13 g/mol
Exact Mass355.99
IUPAC Name(2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane
SMILESFC(F)(F)c1ccc([C@@H]2CO[C@H](CI)C2)cc1
InChIInChI=1S/C12H12F3IO/c13-12(14,15)10-3-1-8(2-4-10)9-5-11(6-16)17-7-9/h1-4,9,11H,5-7H2/t9-,11-/m0/s1
InChIKeyRJVSWVCYABMCSU-ONGXEEELSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.13
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol
CID 125455976
[5-[4-(trifluoromethyl)phenyl]morpholin-2-yl]methanol
CID 171373474
1-[(3R)-3,4-dimethylcyclopentyl]-4-(trifluoromethyl)benzene
CID 118423626
(2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane
CID 125455983
(6S)-6-(chloromethyl)-4-[4-(trifluoromethyl)phenyl]oxan-2-one
CID 134969636
N-[[3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl]hydroxylamine
CID 139610708
5-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 156800900
1-ethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 57299449
1-[(1R,2R)-2-methylcyclopropyl]-4-(trifluoromethyl)benzene
CID 11063442
3-[4-(trifluoromethyl)phenyl]cycloheptan-1-ol
CID 64514395
1-(3-methylidenecyclopentyl)-4-(trifluoromethyl)benzene
CID 23635560
1-[2-(bromomethyl)cyclopropyl]-4-(trifluoromethyl)benzene
CID 81358226

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane?
The IUPAC name of (2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane (CID 125456778) is (2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane.
What is the SMILES notation for (2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane?
The canonical SMILES for (2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane is FC(F)(F)c1ccc([C@@H]2CO[C@H](CI)C2)cc1.
What is the InChIKey of (2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane?
The InChIKey is RJVSWVCYABMCSU-ONGXEEELSA-N. The full InChI is InChI=1S/C12H12F3IO/c13-12(14,15)10-3-1-8(2-4-10)9-5-11(6-16)17-7-9/h1-4,9,11H,5-7H2/t9-,11-/m0/s1.
What are the key properties of (2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane?
(2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane has a molecular weight of 356.13 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane is sourced from PubChem (CID 125456778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).