(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene

C20H14F12O2 — CID 157054170

IUPAC(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene
SMILESC=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.OC[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F6O2.C10H6F6/c11-9(12,13)6-1-5(8(18)4-17)2-7(3-6)10(14,15)16;1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16/h1-3,8,17-18H,4H2;2-5H,1H2/t8-;/m1./s1
InChIKeyAAOAUCHHBHVPIP-DDWIOCJRSA-N
MW514.31 g/mol
LogP7.12
Rot. Bonds3

About (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene (PubChem CID 157054170) has the molecular formula C20H14F12O2 and a molecular weight of 514.31 g/mol. Its IUPAC name is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene
PubChem CID157054170
Molecular FormulaC20H14F12O2
Molecular Weight514.31 g/mol
Exact Mass514.08
IUPAC Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene
SMILESC=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.OC[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F6O2.C10H6F6/c11-9(12,13)6-1-5(8(18)4-17)2-7(3-6)10(14,15)16;1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16/h1-3,8,17-18H,4H2;2-5H,1H2/t8-;/m1./s1
InChIKeyAAOAUCHHBHVPIP-DDWIOCJRSA-N
XLogP7.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.31
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene (CID 157054170) is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene is C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.OC[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene?
The InChIKey is AAOAUCHHBHVPIP-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H8F6O2.C10H6F6/c11-9(12,13)6-1-5(8(18)4-17)2-7(3-6)10(14,15)16;1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16/h1-3,8,17-18H,4H2;2-5H,1H2/t8-;/m1./s1.
What are the key properties of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene?
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene has a molecular weight of 514.31 g/mol, XLogP of 7.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 157054170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).