(1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol

C16H14F12O4 — CID 95906606

IUPAC(1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol
SMILESO[C@@H](CC(O)(C(F)(F)F)C(F)(F)F)c1ccc([C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H14F12O4/c17-13(18,19)11(31,14(20,21)22)5-9(29)7-1-2-8(4-3-7)10(30)6-12(32,15(23,24)25)16(26,27)28/h1-4,9-10,29-32H,5-6H2/t9-,10-/m0/s1
InChIKeySUQZIKNKPDXXJX-UWVGGRQHSA-N
MW498.26 g/mol
LogP4.24
Rot. Bonds6

About (1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol

(1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol (PubChem CID 95906606) has the molecular formula C16H14F12O4 and a molecular weight of 498.26 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol
PubChem CID95906606
Molecular FormulaC16H14F12O4
Molecular Weight498.26 g/mol
Exact Mass498.07
IUPAC Name(1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol
SMILESO[C@@H](CC(O)(C(F)(F)F)C(F)(F)F)c1ccc([C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H14F12O4/c17-13(18,19)11(31,14(20,21)22)5-9(29)7-1-2-8(4-3-7)10(30)6-12(32,15(23,24)25)16(26,27)28/h1-4,9-10,29-32H,5-6H2/t9-,10-/m0/s1
InChIKeySUQZIKNKPDXXJX-UWVGGRQHSA-N
XLogP4.24
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.26
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol with MolForge

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Related Compounds

(1S)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 54591246
(1R)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 92981235
1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol
CID 156766062
1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156765452
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol
CID 156763095
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(4-methylphenyl)heptan-1-ol
CID 156764052
1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone
CID 156763482
1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156764453
3,3,4,4-tetrafluoro-1-phenylbutan-1-ol
CID 164681881
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-methoxyphenyl)octan-1-ol
CID 156764544
1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
CID 156763584
1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol
CID 156765433

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol?
The IUPAC name of (1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol (CID 95906606) is (1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol is O[C@@H](CC(O)(C(F)(F)F)C(F)(F)F)c1ccc([C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol?
The InChIKey is SUQZIKNKPDXXJX-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H14F12O4/c17-13(18,19)11(31,14(20,21)22)5-9(29)7-1-2-8(4-3-7)10(30)6-12(32,15(23,24)25)16(26,27)28/h1-4,9-10,29-32H,5-6H2/t9-,10-/m0/s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol?
(1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol has a molecular weight of 498.26 g/mol, XLogP of 4.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol is sourced from PubChem (CID 95906606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).