(2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol

C16H22F4O3 — CID 93492444

IUPAC(2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
SMILESCC[C@@H](C)c1ccc(OC[C@H](O)COCC(F)(F)C(F)F)cc1
InChIInChI=1S/C16H22F4O3/c1-3-11(2)12-4-6-14(7-5-12)23-9-13(21)8-22-10-16(19,20)15(17)18/h4-7,11,13,15,21H,3,8-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyCJBQJVABOFLHNY-DGCLKSJQSA-N
MW338.34 g/mol
LogP3.86
Rot. Bonds10

About (2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol

(2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol (PubChem CID 93492444) has the molecular formula C16H22F4O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is (2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
PubChem CID93492444
Molecular FormulaC16H22F4O3
Molecular Weight338.34 g/mol
Exact Mass338.15
IUPAC Name(2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
SMILESCC[C@@H](C)c1ccc(OC[C@H](O)COCC(F)(F)C(F)F)cc1
InChIInChI=1S/C16H22F4O3/c1-3-11(2)12-4-6-14(7-5-12)23-9-13(21)8-22-10-16(19,20)15(17)18/h4-7,11,13,15,21H,3,8-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyCJBQJVABOFLHNY-DGCLKSJQSA-N
XLogP3.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol with MolForge

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Related Compounds

(1R)-1-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-1-amine
CID 29004969
1-(4-butan-2-ylphenoxy)decan-2-ol
CID 23396711
1-(4-butan-2-ylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 107664435
4-methyl-1-(2,2,3,3-tetrafluoropropoxy)hexan-2-ol
CID 103474135
1-ethoxy-3-[4-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol
CID 78954639
1-(4-butan-2-ylphenoxy)butan-2-amine
CID 107664163
1-propan-2-yloxy-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
CID 103473992
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
1-[4-[(1R)-1-aminopropyl]phenoxy]butan-2-ol
CID 78937019
1-[4-(1-hydroxypropyl)phenoxy]butan-2-ol
CID 60887102
1-[4-(4,4-dimethylpentan-2-yl)phenoxy]-3-(4-ethylphenoxy)propan-2-ol
CID 164877972
1-(4-butan-2-ylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207062

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol (CID 93492444) is (2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol is CC[C@@H](C)c1ccc(OC[C@H](O)COCC(F)(F)C(F)F)cc1.
What is the InChIKey of (2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol?
The InChIKey is CJBQJVABOFLHNY-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H22F4O3/c1-3-11(2)12-4-6-14(7-5-12)23-9-13(21)8-22-10-16(19,20)15(17)18/h4-7,11,13,15,21H,3,8-10H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of (2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol?
(2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol has a molecular weight of 338.34 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2R)-butan-2-yl]phenoxy]-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol is sourced from PubChem (CID 93492444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).