(1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol

C15H11F6NO2 — CID 142577533

IUPAC(1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H11F6NO2/c16-14(17,18)9-3-1-8(2-4-9)11-6-5-10(12(24)7-23)13(22-11)15(19,20)21/h1-6,12,23-24H,7H2/t12-/m1/s1
InChIKeyKZXDYFQHPWTDED-GFCCVEGCSA-N
MW351.25 g/mol
LogP3.81
Rot. Bonds3

About (1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol

(1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol (PubChem CID 142577533) has the molecular formula C15H11F6NO2 and a molecular weight of 351.25 g/mol. Its IUPAC name is (1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol
PubChem CID142577533
Molecular FormulaC15H11F6NO2
Molecular Weight351.25 g/mol
Exact Mass351.07
IUPAC Name(1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H11F6NO2/c16-14(17,18)9-3-1-8(2-4-9)11-6-5-10(12(24)7-23)13(22-11)15(19,20)21/h1-6,12,23-24H,7H2/t12-/m1/s1
InChIKeyKZXDYFQHPWTDED-GFCCVEGCSA-N
XLogP3.81
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol (CID 142577533) is (1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol is OC[C@@H](O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F.
What is the InChIKey of (1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol?
The InChIKey is KZXDYFQHPWTDED-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H11F6NO2/c16-14(17,18)9-3-1-8(2-4-9)11-6-5-10(12(24)7-23)13(22-11)15(19,20)21/h1-6,12,23-24H,7H2/t12-/m1/s1.
What are the key properties of (1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol?
(1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol has a molecular weight of 351.25 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 142577533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).