(1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol

C22H22F6O2 — CID 101269872

IUPAC(1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol
SMILESC=C[C@H](C)[C@@](O)(CC[C@@H](O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6O2/c1-3-14(2)20(30,16-7-5-9-18(13-16)22(26,27)28)11-10-19(29)15-6-4-8-17(12-15)21(23,24)25/h3-9,12-14,19,29-30H,1,10-11H2,2H3/t14-,19+,20-/m0/s1
InChIKeyNEBIVAZCPFPPPF-KPOBHBOGSA-N
MW432.40 g/mol
LogP6.25
Rot. Bonds7

About (1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol

(1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol (PubChem CID 101269872) has the molecular formula C22H22F6O2 and a molecular weight of 432.40 g/mol. Its IUPAC name is (1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol.

Molecular Properties

Compound Name(1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol
PubChem CID101269872
Molecular FormulaC22H22F6O2
Molecular Weight432.40 g/mol
Exact Mass432.15
IUPAC Name(1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol
SMILESC=C[C@H](C)[C@@](O)(CC[C@@H](O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6O2/c1-3-14(2)20(30,16-7-5-9-18(13-16)22(26,27)28)11-10-19(29)15-6-4-8-17(12-15)21(23,24)25/h3-9,12-14,19,29-30H,1,10-11H2,2H3/t14-,19+,20-/m0/s1
InChIKeyNEBIVAZCPFPPPF-KPOBHBOGSA-N
XLogP6.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 56.25
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
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
CD4528
CID 59263691
2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)-
CID 36952
1,1-Diphenylbutane-1,4-diol
CID 96679
4,4'-bis[2-Hydroxyhexafluoroisopropyl]diphenyl
CID 137469
Diphenyl(trifluoromethyl)carbinol
CID 238346
4-(Trifluoromethyl)benzhydrol
CID 258897
3-(Trifluoromethyl)benzhydrol
CID 2777404
1-(3,5-Bis(trifluoromethyl)phenyl)ethanol
CID 6425739

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol?
The IUPAC name of (1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol (CID 101269872) is (1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol.
What is the SMILES notation for (1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol?
The canonical SMILES for (1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol is C=C[C@H](C)[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,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol?
The InChIKey is NEBIVAZCPFPPPF-KPOBHBOGSA-N. The full InChI is InChI=1S/C22H22F6O2/c1-3-14(2)20(30,16-7-5-9-18(13-16)22(26,27)28)11-10-19(29)15-6-4-8-17(12-15)21(23,24)25/h3-9,12-14,19,29-30H,1,10-11H2,2H3/t14-,19+,20-/m0/s1.
What are the key properties of (1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol?
(1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol has a molecular weight of 432.40 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol is sourced from PubChem (CID 101269872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).