(1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol

C21H20F6O2 — CID 12982586

IUPAC(1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol
SMILESC=CC[C@@](O)(CC[C@@H](O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6O2/c1-2-10-19(29,15-6-4-8-17(13-15)21(25,26)27)11-9-18(28)14-5-3-7-16(12-14)20(22,23)24/h2-8,12-13,18,28-29H,1,9-11H2/t18-,19-/m1/s1
InChIKeyNMQIZANUNCXEMU-RTBURBONSA-N
MW418.38 g/mol
LogP6.00
Rot. Bonds7

About (1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol

(1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol (PubChem CID 12982586) has the molecular formula C21H20F6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is (1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol.

Molecular Properties

Compound Name(1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol
PubChem CID12982586
Molecular FormulaC21H20F6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name(1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol
SMILESC=CC[C@@](O)(CC[C@@H](O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6O2/c1-2-10-19(29,15-6-4-8-17(13-15)21(25,26)27)11-9-18(28)14-5-3-7-16(12-14)20(22,23)24/h2-8,12-13,18,28-29H,1,9-11H2/t18-,19-/m1/s1
InChIKeyNMQIZANUNCXEMU-RTBURBONSA-N
XLogP6.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Bay 27-9955
CID 5311277
alpha-Ethyl-alpha-phenyl-3-(trifluoromethyl)benzenemethanol
CID 41870
alpha1,alpha1,alpha3,alpha3-Tetrakis(trifluoromethyl)-1,3-benzenedimethanol
CID 69933
3-(5'-{2-[3,4-Bis(Hydroxymethyl)phenyl]ethyl}-2'-Methyl-2-Propylbiphenyl-4-Yl)pentan-3-Ol
CID 9847095
1,2-Propanediol, 1,1-diphenyl-
CID 2748265
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)benzyl alcohol
CID 16211438
CD4528
CID 59263691
2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)-
CID 36952
1,1,2-Triphenyl-1,2-ethanediol
CID 95527
1,1-Diphenylbutane-1,4-diol
CID 96679
4,4'-bis[2-Hydroxyhexafluoroisopropyl]diphenyl
CID 137469
Diphenyl(trifluoromethyl)carbinol
CID 238346

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol?
The IUPAC name of (1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol (CID 12982586) is (1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol.
What is the SMILES notation for (1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol?
The canonical SMILES for (1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol is C=CC[C@@](O)(CC[C@@H](O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol?
The InChIKey is NMQIZANUNCXEMU-RTBURBONSA-N. The full InChI is InChI=1S/C21H20F6O2/c1-2-10-19(29,15-6-4-8-17(13-15)21(25,26)27)11-9-18(28)14-5-3-7-16(12-14)20(22,23)24/h2-8,12-13,18,28-29H,1,9-11H2/t18-,19-/m1/s1.
What are the key properties of (1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol?
(1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol has a molecular weight of 418.38 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol is sourced from PubChem (CID 12982586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).