2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol

C11H19F3O3 — CID 134999847

IUPAC2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol
SMILESCCCCCCC[C@H]1O[C@@H]1C(O)(O)C(F)(F)F
InChIInChI=1S/C11H19F3O3/c1-2-3-4-5-6-7-8-9(17-8)10(15,16)11(12,13)14/h8-9,15-16H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyAUQCRBHDCBCVJC-BDAKNGLRSA-N
MW256.26 g/mol
LogP2.36
Rot. Bonds7

About 2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol

2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol (PubChem CID 134999847) has the molecular formula C11H19F3O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol
PubChem CID134999847
Molecular FormulaC11H19F3O3
Molecular Weight256.26 g/mol
Exact Mass256.13
IUPAC Name2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol
SMILESCCCCCCC[C@H]1O[C@@H]1C(O)(O)C(F)(F)F
InChIInChI=1S/C11H19F3O3/c1-2-3-4-5-6-7-8-9(17-8)10(15,16)11(12,13)14/h8-9,15-16H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyAUQCRBHDCBCVJC-BDAKNGLRSA-N
XLogP2.36
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S-cis)-Epoxydecenol
CID 451586
(2R-cis)-Epoxydecenol
CID 3000234
(2S,3S)-3-pentyl-2-oxiranylmethanol
CID 10888033
Oxiranemethanol, 3-pentyl-
CID 11480511
1,1,1-Trifluoro-3-(octyloxy)-2-propanol
CID 22913494
[(2R,3R)-3-pentyloxiran-2-yl]methanol
CID 10855593
(2r,3s)-cis-2,3-Epoxyoctanol
CID 11344086
(2S-trans)-3-Nonyloxirane Methanol
CID 1712279
CID 10197900
CID 10197900
(2S,3S)-3-heptyloxiranemethanol
CID 11019334
(3-Hexyloxiran-2-yl)methanol
CID 13428360
[(2S,3R)-3-decyloxiran-2-yl]methanol
CID 10878527

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol?
The IUPAC name of 2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol (CID 134999847) is 2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol.
What is the SMILES notation for 2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol?
The canonical SMILES for 2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol is CCCCCCC[C@H]1O[C@@H]1C(O)(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol?
The InChIKey is AUQCRBHDCBCVJC-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19F3O3/c1-2-3-4-5-6-7-8-9(17-8)10(15,16)11(12,13)14/h8-9,15-16H,2-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol?
2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol has a molecular weight of 256.26 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(2S,3R)-3-heptyloxiran-2-yl]ethane-1,1-diol is sourced from PubChem (CID 134999847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).