(2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane

C12H12BrF3O — CID 139247600

IUPAC(2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane
SMILESFC(F)(F)c1ccc([C@H]2OCCC[C@@H]2Br)cc1
InChIInChI=1S/C12H12BrF3O/c13-10-2-1-7-17-11(10)8-3-5-9(6-4-8)12(14,15)16/h3-6,10-11H,1-2,7H2/t10-,11+/m0/s1
InChIKeyXJDNABZFGMLCMZ-WDEREUQCSA-N
MW309.12 g/mol
LogP4.32
Rot. Bonds1

About (2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane

(2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane (PubChem CID 139247600) has the molecular formula C12H12BrF3O and a molecular weight of 309.12 g/mol. Its IUPAC name is (2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane.

Molecular Properties

Compound Name(2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane
PubChem CID139247600
Molecular FormulaC12H12BrF3O
Molecular Weight309.12 g/mol
Exact Mass308.00
IUPAC Name(2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane
SMILESFC(F)(F)c1ccc([C@H]2OCCC[C@@H]2Br)cc1
InChIInChI=1S/C12H12BrF3O/c13-10-2-1-7-17-11(10)8-3-5-9(6-4-8)12(14,15)16/h3-6,10-11H,1-2,7H2/t10-,11+/m0/s1
InChIKeyXJDNABZFGMLCMZ-WDEREUQCSA-N
XLogP4.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(Trifluoromethyl)phenyl]oxirane
CID 9990016
p-(Trifluoromethyl)benzyl tert-butyl ether
CID 85980196
Ether, alpha-(bromomethyl)benzyl propyl
CID 40556
2-(Bromomethyl)-2-phenyloxolane
CID 85947693
[2-Bromo-1-(propan-2-yloxy)ethyl]benzene
CID 12636343
(2-Bromo-1-methoxyethyl)benzene
CID 98956
[4-(Trifluoromethyl)benzyl]isopropyl ether
CID 70810457
Ether, alpha-(bromomethyl)benzyl butyl
CID 30560
Ether, alpha-(bromomethyl)benzyl sec-butyl
CID 30561
Ether, alpha-(bromomethyl)-p-isopropylbenzyl pentyl
CID 30566
Ether, alpha-(bromomethyl)-p-isopropylbenzyl dodecyl
CID 30567
Ether, alpha-(bromomethyl)-p-tert-butylbenzyl octyl
CID 30568

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane?
The IUPAC name of (2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane (CID 139247600) is (2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane.
What is the SMILES notation for (2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane?
The canonical SMILES for (2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane is FC(F)(F)c1ccc([C@H]2OCCC[C@@H]2Br)cc1.
What is the InChIKey of (2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane?
The InChIKey is XJDNABZFGMLCMZ-WDEREUQCSA-N. The full InChI is InChI=1S/C12H12BrF3O/c13-10-2-1-7-17-11(10)8-3-5-9(6-4-8)12(14,15)16/h3-6,10-11H,1-2,7H2/t10-,11+/m0/s1.
What are the key properties of (2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane?
(2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane has a molecular weight of 309.12 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane is sourced from PubChem (CID 139247600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).