1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol

C12H12F6O3 — CID 171873297

IUPAC1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol
SMILESOCCC(O)C(O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C12H12F6O3/c13-11(14,15)6-2-1-3-7(12(16,17)18)9(6)10(21)8(20)4-5-19/h1-3,8,10,19-21H,4-5H2
InChIKeyNEBNSAOYUFYFLU-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.50
Rot. Bonds4

About 1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol

1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol (PubChem CID 171873297) has the molecular formula C12H12F6O3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol.

Molecular Properties

Compound Name1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol
PubChem CID171873297
Molecular FormulaC12H12F6O3
Molecular Weight318.21 g/mol
Exact Mass318.07
IUPAC Name1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol
SMILESOCCC(O)C(O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C12H12F6O3/c13-11(14,15)6-2-1-3-7(12(16,17)18)9(6)10(21)8(20)4-5-19/h1-3,8,10,19-21H,4-5H2
InChIKeyNEBNSAOYUFYFLU-UHFFFAOYSA-N
XLogP2.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-ol
CID 171227356
(2S)-2-amino-2-[2,6-bis(trifluoromethyl)phenyl]ethanol
CID 66515831
3-[2,6-bis(trifluoromethyl)phenyl]-2,3-dihydroxypropanamide
CID 171869160
1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol
CID 171873170
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874618
2-butan-2-yl-1,3-bis(trifluoromethyl)benzene
CID 20823616
1-(2,4,6-trifluorophenyl)butane-1,2,4-triol
CID 171872119
[2,6-bis(trifluoromethyl)phenyl]methanol
CID 15346431
2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanol
CID 77129940
1-pyrimidin-2-ylbutane-1,2,4-triol
CID 171871708
1-(4-fluorophenyl)butane-1,2,4-triol
CID 171871723
1-(2,6-dichloro-4-fluorophenyl)butane-1,2,4-triol
CID 171872114

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol?
The IUPAC name of 1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol (CID 171873297) is 1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol.
What is the SMILES notation for 1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol?
The canonical SMILES for 1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol is OCCC(O)C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol?
The InChIKey is NEBNSAOYUFYFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O3/c13-11(14,15)6-2-1-3-7(12(16,17)18)9(6)10(21)8(20)4-5-19/h1-3,8,10,19-21H,4-5H2.
What are the key properties of 1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol?
1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol has a molecular weight of 318.21 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(trifluoromethyl)phenyl]butane-1,2,4-triol is sourced from PubChem (CID 171873297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).